Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65789 2.52632 0. H 1.01455 1.51751 0. H 1.01457 3.03071 -0.87365 C -0.88211 2.52633 0. H -1.23876 3.53514 0. C -1.39545 1.80038 1.2574 H -2.46545 1.80208 1.25838 C -0.88443 0.34763 1.256 H 0.09918 0.31513 1.67595 H -1.54181 -0.26226 1.83975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.54 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,8,9) 109.4712 estimate D2E/DX2 ! ! A11 A(6,8,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,8,10) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -60.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.889 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -60.111 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 59.8891 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 179.889 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 84.6579 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -155.3421 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -155.3421 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -35.3421 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657895 2.526316 0.000000 2 1 0 1.014549 1.517506 0.000000 3 1 0 1.014568 3.030714 -0.873652 4 6 0 -0.882105 2.526335 0.000000 5 1 0 -1.238759 3.535145 0.000002 6 6 0 -1.395448 1.800376 1.257403 7 1 0 -2.465446 1.802081 1.258380 8 6 0 -0.884430 0.347634 1.255996 9 1 0 0.099176 0.315132 1.675951 10 1 0 -1.541815 -0.262263 1.839752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 C 2.514810 2.732977 3.444314 1.540000 2.148263 7 H 3.444313 3.711451 4.262111 2.148263 2.468155 8 C 2.950075 2.559736 3.916696 2.514810 3.444313 9 H 2.830249 2.256639 3.835726 2.942982 3.868767 10 H 3.999947 3.617632 4.974067 3.405316 4.230464 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.540000 2.148263 0.000000 9 H 2.148263 2.993772 1.070000 0.000000 10 H 2.148263 2.335081 1.070000 1.747303 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476453 -0.593723 0.178931 2 1 0 0.957078 -1.464287 -0.163511 3 1 0 2.466173 -0.585887 -0.227632 4 6 0 0.722556 0.667901 -0.281009 5 1 0 1.241930 1.538466 0.061435 6 6 0 -0.701902 0.656622 0.304135 7 1 0 -1.225072 1.534161 -0.013855 8 6 0 -1.450341 -0.594905 -0.190960 9 1 0 -1.216196 -1.424551 0.442888 10 1 0 -2.504515 -0.413276 -0.165902 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9655559 5.9669773 4.5947866 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.5814389910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.242668388429 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0190 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98907 -0.89294 -0.79646 -0.66702 -0.58587 Alpha occ. eigenvalues -- -0.49963 -0.49389 -0.44256 -0.43503 -0.40179 Alpha occ. eigenvalues -- -0.32582 Alpha virt. eigenvalues -- -0.04010 0.01709 0.14939 0.15411 0.17214 Alpha virt. eigenvalues -- 0.21257 0.21906 0.22689 0.23071 0.23246 Alpha virt. eigenvalues -- 0.24185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.255295 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861652 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877611 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.109484 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.876041 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124975 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.886844 0.000000 0.000000 0.000000 8 C 0.000000 4.264847 0.000000 0.000000 9 H 0.000000 0.000000 0.857511 0.000000 10 H 0.000000 0.000000 0.000000 0.885741 Mulliken charges: 1 1 C -0.255295 2 H 0.138348 3 H 0.122389 4 C -0.109484 5 H 0.123959 6 C -0.124975 7 H 0.113156 8 C -0.264847 9 H 0.142489 10 H 0.114259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005443 4 C 0.014475 6 C -0.011819 8 C -0.008099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1839 Y= 0.0496 Z= 0.0078 Tot= 0.1906 N-N= 6.958143899100D+01 E-N=-1.128147093137D+02 KE=-1.280265581618D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.153753965 -0.035797776 -0.071291547 2 1 0.017695002 0.002068441 0.022352476 3 1 0.015156469 0.016952435 0.010316882 4 6 0.148665940 0.027239939 0.128677056 5 1 -0.016709001 0.002646264 -0.024106202 6 6 0.029096834 -0.139931522 -0.125856580 7 1 -0.009356890 0.012416686 0.018679820 8 6 -0.040664858 0.144345215 0.077984053 9 1 0.014067440 -0.014506385 -0.026519797 10 1 -0.004196970 -0.015433297 -0.010236161 ------------------------------------------------------------------- Cartesian Forces: Max 0.153753965 RMS 0.067974104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120902288 RMS 0.037055520 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03513 0.03513 Eigenvalues --- 0.05087 0.05087 0.11701 0.11701 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23482 0.23482 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.37884448D-01 EMin= 2.36824101D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.04610533 RMS(Int)= 0.00460175 Iteration 2 RMS(Cart)= 0.00510683 RMS(Int)= 0.00271257 Iteration 3 RMS(Cart)= 0.00001510 RMS(Int)= 0.00271255 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00271255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00395 0.00000 0.00434 0.00434 2.02635 R2 2.02201 0.00462 0.00000 0.00508 0.00508 2.02709 R3 2.91018 -0.12090 0.00000 -0.16041 -0.16041 2.74977 R4 2.02201 0.00806 0.00000 0.00887 0.00887 2.03088 R5 2.91018 -0.04398 0.00000 -0.05835 -0.05835 2.85182 R6 2.02201 0.00939 0.00000 0.01034 0.01034 2.03234 R7 2.91018 -0.11818 0.00000 -0.15680 -0.15680 2.75338 R8 2.02201 0.00296 0.00000 0.00326 0.00326 2.02527 R9 2.02201 0.00579 0.00000 0.00637 0.00637 2.02838 A1 1.91063 0.00031 0.00000 0.02428 0.01773 1.92836 A2 1.91063 0.03528 0.00000 0.07833 0.07426 1.98489 A3 1.91063 0.02936 0.00000 0.06717 0.06306 1.97370 A4 1.91063 0.00223 0.00000 0.02648 0.02330 1.93393 A5 1.91063 0.04090 0.00000 0.07065 0.06836 1.97900 A6 1.91063 0.00293 0.00000 0.02803 0.02490 1.93553 A7 1.91063 0.00361 0.00000 0.02994 0.02694 1.93757 A8 1.91063 0.04409 0.00000 0.07527 0.07298 1.98361 A9 1.91063 -0.00097 0.00000 0.01985 0.01652 1.92715 A10 1.91063 0.03761 0.00000 0.08236 0.07862 1.98925 A11 1.91063 0.02443 0.00000 0.05753 0.05373 1.96436 A12 1.91063 0.00063 0.00000 0.02418 0.01809 1.92872 D1 3.14159 -0.00618 0.00000 -0.01731 -0.01895 3.12264 D2 1.04720 -0.03618 0.00000 -0.11112 -0.11418 0.93301 D3 -1.04720 0.03379 0.00000 0.10153 0.10460 -0.94260 D4 3.14159 0.00378 0.00000 0.00773 0.00936 -3.13223 D5 3.13966 -0.00039 0.00000 -0.00261 -0.00274 3.13691 D6 -1.04913 0.02763 0.00000 0.08613 0.08779 -0.96135 D7 1.04526 -0.02996 0.00000 -0.09547 -0.09712 0.94814 D8 3.13966 -0.00194 0.00000 -0.00672 -0.00659 3.13307 D9 1.47756 -0.04148 0.00000 -0.13185 -0.13463 1.34293 D10 -2.71123 -0.00271 0.00000 -0.01657 -0.01496 -2.72619 D11 -2.71123 -0.01065 0.00000 -0.03693 -0.03854 -2.74977 D12 -0.61684 0.02811 0.00000 0.07835 0.08113 -0.53570 Item Value Threshold Converged? Maximum Force 0.120902 0.000450 NO RMS Force 0.037056 0.000300 NO Maximum Displacement 0.083276 0.001800 NO RMS Displacement 0.046884 0.001200 NO Predicted change in Energy=-6.645425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615035 2.517828 -0.036819 2 1 0 1.048001 1.537472 -0.001215 3 1 0 0.995627 3.066059 -0.876614 4 6 0 -0.838357 2.518917 0.033977 5 1 0 -1.220788 3.523059 0.013623 6 6 0 -1.380906 1.760206 1.220334 7 1 0 -2.455835 1.789346 1.237981 8 6 0 -0.908344 0.384249 1.300064 9 1 0 0.095636 0.288918 1.662736 10 1 0 -1.571884 -0.247079 1.859766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072299 0.000000 3 H 1.072690 1.762284 0.000000 4 C 1.455116 2.126692 2.119443 0.000000 5 H 2.093629 3.014992 2.431845 1.074695 0.000000 6 C 2.477541 2.727889 3.427879 1.509121 2.142298 7 H 3.403829 3.725039 4.244302 2.144327 2.455637 8 C 2.942805 2.617353 3.944001 2.482878 3.406564 9 H 2.850668 2.287929 3.869212 2.915149 3.861634 10 H 4.003044 3.675822 5.005674 3.394451 4.212535 6 7 8 9 10 6 C 0.000000 7 H 1.075469 0.000000 8 C 1.457028 2.091144 0.000000 9 H 2.130865 2.990269 1.071726 0.000000 10 H 2.115310 2.305431 1.073372 1.762594 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473107 -0.558538 0.143064 2 1 0 0.996603 -1.476162 -0.141073 3 1 0 2.489437 -0.541465 -0.199639 4 6 0 0.724147 0.631001 -0.232993 5 1 0 1.233337 1.520636 0.089878 6 6 0 -0.703236 0.619935 0.256802 7 1 0 -1.218983 1.516562 -0.037645 8 6 0 -1.454304 -0.557838 -0.157538 9 1 0 -1.224927 -1.440761 0.404982 10 1 0 -2.513754 -0.386171 -0.172516 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7416115 6.0124554 4.6774062 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.2215599991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001498 0.000346 -0.000478 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.173431194459 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0134 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.114018912 -0.034688959 -0.061796455 2 1 0.015325611 0.002762219 0.019195892 3 1 0.013155688 0.014389629 0.009338546 4 6 0.118774943 0.034145266 0.105156900 5 1 -0.018162561 0.002497934 -0.022238174 6 6 0.012019659 -0.116494609 -0.100669018 7 1 -0.009571283 0.014070407 0.015820533 8 6 -0.025744034 0.110495210 0.067547795 9 1 0.011014542 -0.013702934 -0.024682330 10 1 -0.002793653 -0.013474164 -0.007673689 ------------------------------------------------------------------- Cartesian Forces: Max 0.118774943 RMS 0.054544653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083804871 RMS 0.027778357 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.92D-02 DEPred=-6.65D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1750D+00 Trust test= 1.04D+00 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.531 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.81161. Iteration 1 RMS(Cart)= 0.07529883 RMS(Int)= 0.03153196 Iteration 2 RMS(Cart)= 0.03934498 RMS(Int)= 0.01282268 Iteration 3 RMS(Cart)= 0.00021196 RMS(Int)= 0.01282030 Iteration 4 RMS(Cart)= 0.00000444 RMS(Int)= 0.01282030 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.01282030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02635 0.00430 0.00787 0.00000 0.00787 2.03422 R2 2.02709 0.00471 0.00921 0.00000 0.00921 2.03630 R3 2.74977 -0.08380 -0.29060 0.00000 -0.29060 2.45917 R4 2.03088 0.00922 0.01607 0.00000 0.01607 2.04695 R5 2.85182 -0.02401 -0.10571 0.00000 -0.10571 2.74611 R6 2.03234 0.01021 0.01872 0.00000 0.01872 2.05107 R7 2.75338 -0.08244 -0.28405 0.00000 -0.28405 2.46933 R8 2.02527 0.00318 0.00591 0.00000 0.00591 2.03117 R9 2.02838 0.00565 0.01154 0.00000 0.01154 2.03992 A1 1.92836 -0.00318 0.03212 0.00000 0.00292 1.93128 A2 1.98489 0.02601 0.13453 0.00000 0.11107 2.09597 A3 1.97370 0.02187 0.11425 0.00000 0.09057 2.06426 A4 1.93393 0.00304 0.04221 0.00000 0.02711 1.96104 A5 1.97900 0.03296 0.12385 0.00000 0.11163 2.09063 A6 1.93553 -0.00037 0.04510 0.00000 0.03021 1.96574 A7 1.93757 -0.00018 0.04881 0.00000 0.03442 1.97200 A8 1.98361 0.03579 0.13221 0.00000 0.11999 2.10361 A9 1.92715 0.00026 0.02992 0.00000 0.01418 1.94133 A10 1.98925 0.02888 0.14243 0.00000 0.12076 2.11002 A11 1.96436 0.01839 0.09733 0.00000 0.07519 2.03955 A12 1.92872 -0.00302 0.03277 0.00000 0.00537 1.93409 D1 3.12264 -0.00599 -0.03433 0.00000 -0.03937 3.08327 D2 0.93301 -0.03347 -0.20686 0.00000 -0.21685 0.71616 D3 -0.94260 0.03120 0.18949 0.00000 0.19948 -0.74312 D4 -3.13223 0.00373 0.01696 0.00000 0.02201 -3.11023 D5 3.13691 -0.00027 -0.00497 0.00000 -0.00567 3.13125 D6 -0.96135 0.02782 0.15904 0.00000 0.16518 -0.79616 D7 0.94814 -0.02962 -0.17595 0.00000 -0.18209 0.76605 D8 3.13307 -0.00154 -0.01194 0.00000 -0.01124 3.12182 D9 1.34293 -0.03894 -0.24389 0.00000 -0.25285 1.09008 D10 -2.72619 -0.00257 -0.02710 0.00000 -0.02166 -2.74785 D11 -2.74977 -0.01142 -0.06982 0.00000 -0.07525 -2.82502 D12 -0.53570 0.02495 0.14698 0.00000 0.15594 -0.37976 Item Value Threshold Converged? Maximum Force 0.083805 0.000450 NO RMS Force 0.027778 0.000300 NO Maximum Displacement 0.155675 0.001800 NO RMS Displacement 0.085788 0.001200 NO Predicted change in Energy=-7.997239D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532656 2.497058 -0.083524 2 1 0 1.096611 1.584563 0.006367 3 1 0 0.937577 3.118715 -0.865011 4 6 0 -0.757019 2.486762 0.090011 5 1 0 -1.189049 3.478148 0.028140 6 6 0 -1.335133 1.690674 1.159477 7 1 0 -2.416353 1.770688 1.210516 8 6 0 -0.941778 0.460540 1.358328 9 1 0 0.075671 0.243272 1.628322 10 1 0 -1.624998 -0.191446 1.881206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076463 0.000000 3 H 1.077563 1.771500 0.000000 4 C 1.301339 2.063227 2.045260 0.000000 5 H 1.984761 2.968229 2.334406 1.083201 0.000000 6 C 2.384102 2.693382 3.362003 1.453179 2.120454 7 H 3.301334 3.718271 4.168194 2.126425 2.412407 8 C 2.898327 2.691888 3.942222 2.397570 3.307038 9 H 2.866845 2.339256 3.902277 2.844824 3.824202 10 H 3.967831 3.751852 5.006562 3.336850 4.133984 6 7 8 9 10 6 C 0.000000 7 H 1.085377 0.000000 8 C 1.306714 1.978056 0.000000 9 H 2.074887 2.952583 1.074851 0.000000 10 H 2.036490 2.219467 1.079480 1.773473 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450179 -0.489949 0.087571 2 1 0 1.061658 -1.477378 -0.093553 3 1 0 2.499986 -0.444857 -0.151205 4 6 0 0.716154 0.555616 -0.160385 5 1 0 1.206831 1.479563 0.120477 6 6 0 -0.695428 0.544887 0.184654 7 1 0 -1.198775 1.474721 -0.060487 8 6 0 -1.441732 -0.487849 -0.105152 9 1 0 -1.239902 -1.452436 0.323967 10 1 0 -2.504835 -0.315843 -0.179328 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8324086 6.2016823 4.9363342 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.7384589302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003088 0.000522 -0.000920 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114141647130 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047473707 -0.030937657 -0.064197379 2 1 0.013975447 0.000903032 0.013182044 3 1 0.012752675 0.011490533 0.004971913 4 6 -0.018078138 0.057101068 0.073787198 5 1 -0.023479548 0.005074607 -0.018576196 6 6 -0.051888878 -0.002971013 -0.068297449 7 1 -0.013511074 0.018687714 0.010502363 8 6 0.025115535 -0.032437949 0.069807465 9 1 0.009080501 -0.013449120 -0.019496850 10 1 -0.001440227 -0.013461215 -0.001683109 ------------------------------------------------------------------- Cartesian Forces: Max 0.073787198 RMS 0.033351192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079530014 RMS 0.024478398 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01638 0.01661 Eigenvalues --- 0.01897 0.02036 0.13747 0.13812 0.15148 Eigenvalues --- 0.16000 0.16000 0.16004 0.21278 0.22826 Eigenvalues --- 0.28499 0.28520 0.36411 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.56592 RFO step: Lambda=-7.89172256D-02 EMin= 2.36594259D-03 Quartic linear search produced a step of -0.02116. Iteration 1 RMS(Cart)= 0.11750761 RMS(Int)= 0.03751019 Iteration 2 RMS(Cart)= 0.02392018 RMS(Int)= 0.01003115 Iteration 3 RMS(Cart)= 0.00089848 RMS(Int)= 0.00999659 Iteration 4 RMS(Cart)= 0.00000424 RMS(Int)= 0.00999659 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00999659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03422 0.00766 -0.00017 0.01476 0.01459 2.04881 R2 2.03630 0.00782 -0.00019 0.01515 0.01495 2.05125 R3 2.45917 0.07953 0.00615 0.12330 0.12945 2.58863 R4 2.04695 0.01507 -0.00034 0.02955 0.02921 2.07616 R5 2.74611 0.03014 0.00224 0.05349 0.05573 2.80184 R6 2.05107 0.01533 -0.00040 0.03036 0.02996 2.08103 R7 2.46933 0.07313 0.00601 0.11065 0.11666 2.58599 R8 2.03117 0.00642 -0.00013 0.01215 0.01202 2.04320 R9 2.03992 0.00823 -0.00024 0.01621 0.01597 2.05589 A1 1.93128 -0.00723 -0.00006 0.01300 -0.00590 1.92539 A2 2.09597 0.01361 -0.00235 0.09581 0.07562 2.17159 A3 2.06426 0.01347 -0.00192 0.09252 0.07272 2.13698 A4 1.96104 0.00658 -0.00057 0.07935 0.06508 2.02612 A5 2.09063 0.02252 -0.00236 0.10203 0.08607 2.17670 A6 1.96574 -0.00724 -0.00064 0.02589 0.00958 1.97532 A7 1.97200 -0.00798 -0.00073 0.02226 0.00682 1.97882 A8 2.10361 0.02392 -0.00254 0.10605 0.09085 2.19446 A9 1.94133 0.00543 -0.00030 0.07184 0.05864 1.99997 A10 2.11002 0.01558 -0.00256 0.10487 0.08448 2.19450 A11 2.03955 0.01273 -0.00159 0.08781 0.06825 2.10780 A12 1.93409 -0.00764 -0.00011 0.01236 -0.00672 1.92737 D1 3.08327 -0.00358 0.00083 -0.04017 -0.03839 3.04488 D2 0.71616 -0.02626 0.00459 -0.30075 -0.30209 0.41407 D3 -0.74312 0.02483 -0.00422 0.28023 0.28194 -0.46118 D4 -3.11023 0.00215 -0.00047 0.01965 0.01824 -3.09199 D5 3.13125 -0.00021 0.00012 -0.00428 -0.00425 3.12700 D6 -0.79616 0.02722 -0.00350 0.26917 0.26493 -0.53123 D7 0.76605 -0.02860 0.00385 -0.28731 -0.28272 0.48333 D8 3.12182 -0.00117 0.00024 -0.01386 -0.01354 3.10828 D9 1.09008 -0.03198 0.00535 -0.37051 -0.37101 0.71907 D10 -2.74785 -0.00350 0.00046 -0.05403 -0.05420 -2.80205 D11 -2.82502 -0.01058 0.00159 -0.12174 -0.11953 -2.94454 D12 -0.37976 0.01790 -0.00330 0.19473 0.19729 -0.18248 Item Value Threshold Converged? Maximum Force 0.079530 0.000450 NO RMS Force 0.024478 0.000300 NO Maximum Displacement 0.296770 0.001800 NO RMS Displacement 0.128450 0.001200 NO Predicted change in Energy=-6.461898D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586800 2.519469 -0.189760 2 1 0 1.245013 1.674078 -0.023844 3 1 0 1.026313 3.203952 -0.908485 4 6 0 -0.748240 2.533270 0.116746 5 1 0 -1.265647 3.492644 -0.020877 6 6 0 -1.390567 1.664206 1.131856 7 1 0 -2.472386 1.841164 1.237044 8 6 0 -0.983230 0.404630 1.478546 9 1 0 0.041620 0.086228 1.610157 10 1 0 -1.661490 -0.280666 1.982451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084185 0.000000 3 H 1.085474 1.780712 0.000000 4 C 1.369843 2.175094 2.156374 0.000000 5 H 2.099321 3.100097 2.474726 1.098657 0.000000 6 C 2.527474 2.877850 3.517828 1.482668 2.165083 7 H 3.443035 3.928971 4.324509 2.169506 2.401243 8 C 3.117817 2.972161 4.191943 2.537879 3.444395 9 H 3.075319 2.576700 4.127152 2.973579 3.996609 10 H 4.196912 4.036583 5.265393 3.497588 4.290441 6 7 8 9 10 6 C 0.000000 7 H 1.101232 0.000000 8 C 1.368447 2.083156 0.000000 9 H 2.184021 3.088567 1.081213 0.000000 10 H 2.139962 2.390680 1.087928 1.781516 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560269 -0.508298 0.043314 2 1 0 1.230654 -1.539264 -0.019300 3 1 0 2.635575 -0.447540 -0.091887 4 6 0 0.738570 0.577723 -0.104466 5 1 0 1.197316 1.559110 0.078506 6 6 0 -0.726000 0.566053 0.126190 7 1 0 -1.201291 1.546552 -0.033282 8 6 0 -1.555838 -0.506037 -0.059928 9 1 0 -1.335738 -1.529423 0.210736 10 1 0 -2.628525 -0.366075 -0.175434 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6829056 5.5053364 4.3841324 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9982909006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000040 -0.000434 -0.002394 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713730475315E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039671839 -0.018388318 -0.017799144 2 1 -0.002463632 0.003454348 0.007384884 3 1 -0.001637940 0.003192463 0.006785760 4 6 0.052669670 0.021735621 0.046002831 5 1 -0.006784457 -0.007266671 -0.010795810 6 6 -0.002921097 -0.052428729 -0.041397852 7 1 0.003336466 0.007808393 0.004912950 8 6 -0.002158925 0.040254505 0.021480778 9 1 -0.001238432 -0.000326126 -0.014132035 10 1 0.000870186 0.001964515 -0.002442362 ------------------------------------------------------------------- Cartesian Forces: Max 0.052669670 RMS 0.022214261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041731122 RMS 0.012007319 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.28D-02 DEPred=-6.46D-02 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 7.74D-01 DXNew= 8.4853D-01 2.3220D+00 Trust test= 6.62D-01 RLast= 7.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.00637 0.00706 Eigenvalues --- 0.00772 0.02070 0.14642 0.15046 0.15704 Eigenvalues --- 0.16000 0.16000 0.16010 0.20957 0.22351 Eigenvalues --- 0.28511 0.28612 0.36293 0.37212 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.67462 RFO step: Lambda=-3.97573068D-02 EMin= 2.36704736D-03 Quartic linear search produced a step of 0.23535. Iteration 1 RMS(Cart)= 0.09258314 RMS(Int)= 0.05414482 Iteration 2 RMS(Cart)= 0.03348769 RMS(Int)= 0.00975687 Iteration 3 RMS(Cart)= 0.00184252 RMS(Int)= 0.00960280 Iteration 4 RMS(Cart)= 0.00000513 RMS(Int)= 0.00960279 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00960279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04881 -0.00306 0.00343 -0.01182 -0.00839 2.04042 R2 2.05125 -0.00314 0.00352 -0.01210 -0.00858 2.04267 R3 2.58863 -0.04173 0.03047 -0.13064 -0.10017 2.48846 R4 2.07616 -0.00180 0.00687 -0.01355 -0.00667 2.06949 R5 2.80184 -0.01911 0.01312 -0.06805 -0.05493 2.74691 R6 2.08103 -0.00155 0.00705 -0.01325 -0.00620 2.07483 R7 2.58599 -0.03807 0.02746 -0.11717 -0.08971 2.49628 R8 2.04320 -0.00280 0.00283 -0.01026 -0.00743 2.03576 R9 2.05589 -0.00291 0.00376 -0.01192 -0.00817 2.04772 A1 1.92539 0.00423 -0.00139 0.05360 0.03943 1.96481 A2 2.17159 -0.00185 0.01780 -0.00887 -0.00381 2.16778 A3 2.13698 0.00047 0.01711 0.00572 0.01010 2.14708 A4 2.02612 0.00601 0.01532 0.06462 0.06129 2.08741 A5 2.17670 -0.00208 0.02026 -0.00499 -0.00353 2.17317 A6 1.97532 0.00143 0.00225 0.05222 0.03526 2.01057 A7 1.97882 0.00031 0.00161 0.04536 0.02953 2.00835 A8 2.19446 -0.00148 0.02138 -0.00626 -0.00176 2.19270 A9 1.99997 0.00646 0.01380 0.06841 0.06552 2.06550 A10 2.19450 -0.00187 0.01988 -0.01092 -0.00471 2.18979 A11 2.10780 0.00160 0.01606 0.01601 0.01840 2.12620 A12 1.92737 0.00341 -0.00158 0.05141 0.03610 1.96347 D1 3.04488 0.00067 -0.00904 0.03625 0.02899 3.07387 D2 0.41407 -0.01208 -0.07110 -0.23364 -0.30744 0.10663 D3 -0.46118 0.01169 0.06635 0.22763 0.29669 -0.16449 D4 -3.09199 -0.00106 0.00429 -0.04226 -0.03974 -3.13173 D5 3.12700 -0.00008 -0.00100 0.00246 0.00160 3.12860 D6 -0.53123 0.01342 0.06235 0.25863 0.31890 -0.21234 D7 0.48333 -0.01372 -0.06654 -0.26439 -0.32885 0.15448 D8 3.10828 -0.00022 -0.00319 -0.00822 -0.01155 3.09673 D9 0.71907 -0.01690 -0.08732 -0.36111 -0.45141 0.26766 D10 -2.80205 -0.00541 -0.01276 -0.15691 -0.17162 -2.97367 D11 -2.94454 -0.00486 -0.02813 -0.10845 -0.13463 -3.07917 D12 -0.18248 0.00663 0.04643 0.09575 0.14516 -0.03732 Item Value Threshold Converged? Maximum Force 0.041731 0.000450 NO RMS Force 0.012007 0.000300 NO Maximum Displacement 0.403060 0.001800 NO RMS Displacement 0.114076 0.001200 NO Predicted change in Energy=-2.916264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538239 2.453760 -0.168722 2 1 0 1.175630 1.624865 0.100568 3 1 0 1.027554 3.156156 -0.828742 4 6 0 -0.728594 2.555854 0.175907 5 1 0 -1.288695 3.460295 -0.084043 6 6 0 -1.415673 1.637790 1.069234 7 1 0 -2.470038 1.876729 1.260858 8 6 0 -0.953675 0.468811 1.475456 9 1 0 0.068971 0.139338 1.396867 10 1 0 -1.575536 -0.234623 2.016449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079746 0.000000 3 H 1.080933 1.797330 0.000000 4 C 1.316836 2.120963 2.110388 0.000000 5 H 2.087575 3.078276 2.451956 1.095126 0.000000 6 C 2.452777 2.766466 3.446318 1.453600 2.160485 7 H 3.380295 3.834137 4.270423 2.161240 2.389982 8 C 2.978112 2.785806 4.056651 2.468853 3.390170 9 H 2.833342 2.260946 3.869548 2.822481 3.881379 10 H 4.058376 3.833694 5.135033 3.448429 4.259901 6 7 8 9 10 6 C 0.000000 7 H 1.097951 0.000000 8 C 1.320974 2.080298 0.000000 9 H 2.134682 3.079543 1.077280 0.000000 10 H 2.104448 2.414302 1.083607 1.796700 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486290 -0.506006 0.013304 2 1 0 1.102023 -1.514778 0.037177 3 1 0 2.564881 -0.474205 -0.050290 4 6 0 0.732280 0.572308 -0.039301 5 1 0 1.199614 1.561771 0.003872 6 6 0 -0.718273 0.568381 0.054675 7 1 0 -1.190365 1.558419 0.005173 8 6 0 -1.491596 -0.499764 -0.022842 9 1 0 -1.158712 -1.520330 0.067508 10 1 0 -2.569644 -0.420395 -0.098454 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1468902 5.9699418 4.6625601 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0119973072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000778 0.000023 -0.000109 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.508374358119E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024363381 -0.005346446 -0.016063252 2 1 0.001555940 -0.000468392 0.001384517 3 1 0.001582972 0.001453130 0.000863655 4 6 -0.011821210 0.019970905 0.017653048 5 1 -0.004142809 -0.001956347 -0.004060533 6 6 -0.021640482 0.000748323 -0.015043141 7 1 0.000337219 0.004108823 0.001459637 8 6 0.007591242 -0.016373474 0.017029366 9 1 0.000982498 -0.001486152 -0.004563493 10 1 0.001191249 -0.000650370 0.001340198 ------------------------------------------------------------------- Cartesian Forces: Max 0.024363381 RMS 0.010223244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030411666 RMS 0.007609830 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.05D-02 DEPred=-2.92D-02 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-01 DXNew= 1.4270D+00 2.5141D+00 Trust test= 7.04D-01 RLast= 8.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00245 0.00266 0.00294 Eigenvalues --- 0.00308 0.02960 0.14853 0.15851 0.15947 Eigenvalues --- 0.15998 0.16000 0.16017 0.20823 0.22053 Eigenvalues --- 0.28507 0.28714 0.36262 0.37200 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.81744 RFO step: Lambda=-7.49649244D-03 EMin= 2.36745974D-03 Quartic linear search produced a step of 0.09688. Iteration 1 RMS(Cart)= 0.06317875 RMS(Int)= 0.02799743 Iteration 2 RMS(Cart)= 0.03075540 RMS(Int)= 0.00374351 Iteration 3 RMS(Cart)= 0.00125646 RMS(Int)= 0.00353722 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00353722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04042 0.00162 -0.00081 0.00151 0.00070 2.04112 R2 2.04267 0.00113 -0.00083 0.00008 -0.00075 2.04191 R3 2.48846 0.03041 -0.00970 0.05051 0.04081 2.52927 R4 2.06949 0.00147 -0.00065 -0.00100 -0.00165 2.06784 R5 2.74691 0.01421 -0.00532 0.03100 0.02567 2.77258 R6 2.07483 0.00083 -0.00060 -0.00279 -0.00339 2.07144 R7 2.49628 0.02404 -0.00869 0.03197 0.02328 2.51956 R8 2.03576 0.00172 -0.00072 0.00215 0.00143 2.03720 R9 2.04772 0.00041 -0.00079 -0.00198 -0.00278 2.04494 A1 1.96481 -0.00060 0.00382 0.00415 0.00534 1.97016 A2 2.16778 0.00003 -0.00037 -0.00975 -0.01269 2.15508 A3 2.14708 0.00078 0.00098 -0.00478 -0.00638 2.14070 A4 2.08741 0.00054 0.00594 0.01151 0.01164 2.09905 A5 2.17317 0.00362 -0.00034 0.01187 0.00572 2.17889 A6 2.01057 -0.00345 0.00342 -0.00295 -0.00534 2.00524 A7 2.00835 -0.00278 0.00286 0.00426 -0.00205 2.00630 A8 2.19270 0.00128 -0.00017 0.00380 -0.00557 2.18713 A9 2.06550 0.00240 0.00635 0.02657 0.02366 2.08916 A10 2.18979 -0.00213 -0.00046 -0.02458 -0.02803 2.16176 A11 2.12620 0.00260 0.00178 0.00690 0.00569 2.13189 A12 1.96347 -0.00027 0.00350 0.00613 0.00657 1.97004 D1 3.07387 0.00124 0.00281 0.18214 0.18522 -3.02409 D2 0.10663 -0.00357 -0.02979 0.03559 0.00511 0.11174 D3 -0.16449 0.00406 0.02874 0.03984 0.06928 -0.09521 D4 -3.13173 -0.00075 -0.00385 -0.10671 -0.11083 3.04062 D5 3.12860 -0.00046 0.00016 -0.03732 -0.03665 3.09195 D6 -0.21234 0.00508 0.03090 0.17083 0.20016 -0.01218 D7 0.15448 -0.00541 -0.03186 -0.17932 -0.20961 -0.05513 D8 3.09673 0.00014 -0.00112 0.02884 0.02719 3.12393 D9 0.26766 -0.00632 -0.04373 -0.20335 -0.24821 0.01945 D10 -2.97367 -0.00365 -0.01663 -0.35728 -0.37451 2.93500 D11 -3.07917 -0.00115 -0.01304 0.00857 -0.00387 -3.08304 D12 -0.03732 0.00153 0.01406 -0.14536 -0.13017 -0.16749 Item Value Threshold Converged? Maximum Force 0.030412 0.000450 NO RMS Force 0.007610 0.000300 NO Maximum Displacement 0.295591 0.001800 NO RMS Displacement 0.087805 0.001200 NO Predicted change in Energy=-5.312018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569687 2.472780 -0.130031 2 1 0 1.160454 1.586654 0.050033 3 1 0 1.062255 3.181090 -0.780592 4 6 0 -0.718904 2.583602 0.214425 5 1 0 -1.297648 3.461016 -0.089867 6 6 0 -1.466899 1.590022 0.992844 7 1 0 -2.501671 1.867718 1.224571 8 6 0 -0.973263 0.439402 1.451174 9 1 0 0.047857 0.124607 1.308405 10 1 0 -1.503682 -0.167916 2.172869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080115 0.000000 3 H 1.080535 1.800502 0.000000 4 C 1.338431 2.133756 2.125930 0.000000 5 H 2.113094 3.094361 2.474793 1.094256 0.000000 6 C 2.487528 2.791396 3.474650 1.467186 2.168301 7 H 3.410907 3.856124 4.295020 2.170517 2.390820 8 C 3.002587 2.798594 4.079334 2.488340 3.407372 9 H 2.802735 2.226871 3.838620 2.798458 3.859686 10 H 4.071300 3.831784 5.150029 3.467308 4.281539 6 7 8 9 10 6 C 0.000000 7 H 1.096159 0.000000 8 C 1.333293 2.104154 0.000000 9 H 2.131081 3.089588 1.078037 0.000000 10 H 2.117583 2.457449 1.082138 1.800038 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501364 -0.512423 0.030253 2 1 0 1.111547 -1.515509 -0.061992 3 1 0 2.578369 -0.471473 -0.046814 4 6 0 0.733328 0.583410 0.004389 5 1 0 1.190798 1.577370 -0.008213 6 6 0 -0.733704 0.578493 -0.016269 7 1 0 -1.199917 1.570139 0.012882 8 6 0 -1.500707 -0.512054 -0.025417 9 1 0 -1.114488 -1.518237 -0.001034 10 1 0 -2.567993 -0.466849 0.147437 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6233540 5.8928577 4.5870945 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7357699568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000010 -0.000040 -0.002695 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.495288947771E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008080133 -0.005947861 -0.012173107 2 1 0.002178029 0.002019864 0.004862699 3 1 0.001951759 0.002805798 0.004557090 4 6 0.002948263 -0.001010495 -0.002533409 5 1 0.000051263 0.000343791 0.001571032 6 6 -0.002240186 0.003421551 0.000666530 7 1 0.000418860 0.000763239 -0.001350233 8 6 0.004932162 0.005060843 0.014136187 9 1 0.000180013 -0.002767137 -0.003708301 10 1 -0.002340028 -0.004689591 -0.006028488 ------------------------------------------------------------------- Cartesian Forces: Max 0.014136187 RMS 0.004786306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007901007 RMS 0.002893493 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.31D-03 DEPred=-5.31D-03 R= 2.46D-01 Trust test= 2.46D-01 RLast= 6.01D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00240 0.00384 Eigenvalues --- 0.01209 0.02951 0.14668 0.15835 0.15992 Eigenvalues --- 0.16000 0.16001 0.16048 0.20805 0.21951 Eigenvalues --- 0.28525 0.28986 0.36223 0.37196 0.37218 Eigenvalues --- 0.37230 0.37230 0.37235 0.62243 RFO step: Lambda=-7.76380048D-03 EMin= 2.29738163D-03 Quartic linear search produced a step of -0.40064. Iteration 1 RMS(Cart)= 0.08215724 RMS(Int)= 0.02254811 Iteration 2 RMS(Cart)= 0.01642461 RMS(Int)= 0.01108172 Iteration 3 RMS(Cart)= 0.00050173 RMS(Int)= 0.01106994 Iteration 4 RMS(Cart)= 0.00000694 RMS(Int)= 0.01106994 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.01106994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04112 0.00034 -0.00028 -0.00041 -0.00069 2.04043 R2 2.04191 -0.00001 0.00030 -0.00376 -0.00346 2.03845 R3 2.52927 -0.00300 -0.01635 0.05758 0.04123 2.57050 R4 2.06784 -0.00019 0.00066 -0.00572 -0.00506 2.06279 R5 2.77258 0.00028 -0.01029 0.03967 0.02938 2.80196 R6 2.07144 -0.00049 0.00136 -0.00943 -0.00808 2.06336 R7 2.51956 0.00461 -0.00933 0.04269 0.03336 2.55292 R8 2.03720 0.00147 -0.00057 0.00303 0.00245 2.03965 R9 2.04494 -0.00024 0.00111 -0.00790 -0.00679 2.03816 A1 1.97016 -0.00026 -0.00214 0.04537 0.01942 1.98958 A2 2.15508 0.00094 0.00508 0.00130 -0.01694 2.13815 A3 2.14070 0.00092 0.00256 0.01656 -0.00420 2.13650 A4 2.09905 -0.00001 -0.00466 0.01983 0.01688 2.11592 A5 2.17889 0.00117 -0.00229 -0.00005 -0.00064 2.17825 A6 2.00524 -0.00115 0.00214 -0.02007 -0.01622 1.98901 A7 2.00630 -0.00160 0.00082 -0.02083 -0.01706 1.98924 A8 2.18713 0.00047 0.00223 -0.02461 -0.01942 2.16771 A9 2.08916 0.00120 -0.00948 0.04360 0.03708 2.12624 A10 2.16176 0.00022 0.01123 -0.02607 -0.04235 2.11942 A11 2.13189 0.00232 -0.00228 0.04987 0.02012 2.15201 A12 1.97004 -0.00068 -0.00263 0.04932 0.01848 1.98852 D1 -3.02409 -0.00550 -0.07421 -0.13384 -0.20620 3.05290 D2 0.11174 -0.00418 -0.00205 -0.19878 -0.19861 -0.08687 D3 -0.09521 0.00423 -0.02776 0.25705 0.22708 0.13187 D4 3.04062 0.00555 0.04440 0.19211 0.23467 -3.00790 D5 3.09195 0.00052 0.01468 0.00742 0.02167 3.11363 D6 -0.01218 -0.00154 -0.08019 0.06424 -0.01513 -0.02731 D7 -0.05513 0.00178 0.08398 -0.05429 0.02887 -0.02626 D8 3.12393 -0.00028 -0.01089 0.00252 -0.00794 3.11599 D9 0.01945 -0.00271 0.09944 -0.29839 -0.19571 -0.17626 D10 2.93500 0.00790 0.15004 0.12639 0.27436 -3.07383 D11 -3.08304 -0.00480 0.00155 -0.23774 -0.23411 2.96604 D12 -0.16749 0.00581 0.05215 0.18705 0.23596 0.06847 Item Value Threshold Converged? Maximum Force 0.007901 0.000450 NO RMS Force 0.002893 0.000300 NO Maximum Displacement 0.211793 0.001800 NO RMS Displacement 0.089650 0.001200 NO Predicted change in Energy=-6.837326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559374 2.424981 -0.211877 2 1 0 1.191115 1.631202 0.157821 3 1 0 1.091242 3.195313 -0.747885 4 6 0 -0.736559 2.568478 0.175741 5 1 0 -1.332306 3.424458 -0.146637 6 6 0 -1.468495 1.620243 1.049593 7 1 0 -2.494133 1.922276 1.271083 8 6 0 -0.939747 0.478960 1.542499 9 1 0 0.011222 0.103739 1.196329 10 1 0 -1.503528 -0.230674 2.127165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079750 0.000000 3 H 1.078702 1.810172 0.000000 4 C 1.360251 2.143533 2.141696 0.000000 5 H 2.140482 3.110646 2.507507 1.091579 0.000000 6 C 2.520152 2.805157 3.502003 1.482733 2.169033 7 H 3.431587 3.860716 4.307176 2.169428 2.369879 8 C 3.018642 2.790263 4.092597 2.505075 3.418076 9 H 2.769780 2.191755 3.808444 2.770508 3.825677 10 H 4.096241 3.821780 5.170700 3.497364 4.308073 6 7 8 9 10 6 C 0.000000 7 H 1.091885 0.000000 8 C 1.350948 2.138444 0.000000 9 H 2.123883 3.096686 1.079336 0.000000 10 H 2.142028 2.519795 1.078547 1.809076 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513718 -0.521280 -0.013342 2 1 0 1.103947 -1.514509 0.093630 3 1 0 2.587058 -0.476713 0.084405 4 6 0 0.735113 0.594081 -0.018369 5 1 0 1.176244 1.592189 -0.045363 6 6 0 -0.747282 0.591527 0.013207 7 1 0 -1.192392 1.588404 0.031291 8 6 0 -1.504730 -0.527079 0.020439 9 1 0 -1.073264 -1.500192 -0.158039 10 1 0 -2.582512 -0.512679 -0.017530 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0203310 5.8362224 4.5233878 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4735462564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000304 0.000055 -0.001809 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.509056228010E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027248103 0.011024133 0.022373866 2 1 -0.000874363 -0.002221997 -0.004651563 3 1 -0.001717558 -0.003190135 -0.005048719 4 6 0.021774155 -0.011971437 -0.003594461 5 1 0.001552946 -0.000385090 -0.001075602 6 6 0.014588755 -0.007663914 0.000795421 7 1 0.001350692 -0.000352281 0.002676149 8 6 -0.015122193 0.010666916 -0.022313185 9 1 0.004014349 0.001287432 0.006749706 10 1 0.001681320 0.002806374 0.004088387 ------------------------------------------------------------------- Cartesian Forces: Max 0.027248103 RMS 0.010451480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032632582 RMS 0.007593078 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 1.38D-03 DEPred=-6.84D-03 R=-2.01D-01 Trust test=-2.01D-01 RLast= 6.51D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56325. Iteration 1 RMS(Cart)= 0.05025588 RMS(Int)= 0.00512288 Iteration 2 RMS(Cart)= 0.00405131 RMS(Int)= 0.00276296 Iteration 3 RMS(Cart)= 0.00000968 RMS(Int)= 0.00276294 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00276294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04043 -0.00047 0.00039 0.00000 0.00039 2.04082 R2 2.03845 -0.00062 0.00195 0.00000 0.00195 2.04040 R3 2.57050 -0.03263 -0.02322 0.00000 -0.02322 2.54728 R4 2.06279 -0.00083 0.00285 0.00000 0.00285 2.06563 R5 2.80196 -0.01225 -0.01655 0.00000 -0.01655 2.78541 R6 2.06336 -0.00082 0.00455 0.00000 0.00455 2.06791 R7 2.55292 -0.02035 -0.01879 0.00000 -0.01879 2.53413 R8 2.03965 0.00092 -0.00138 0.00000 -0.00138 2.03827 R9 2.03816 -0.00051 0.00382 0.00000 0.00382 2.04198 A1 1.98958 -0.00061 -0.01094 0.00000 -0.00501 1.98457 A2 2.13815 0.00178 0.00954 0.00000 0.01547 2.15361 A3 2.13650 0.00054 0.00237 0.00000 0.00829 2.14479 A4 2.11592 -0.00169 -0.00951 0.00000 -0.00950 2.10642 A5 2.17825 0.00001 0.00036 0.00000 0.00036 2.17861 A6 1.98901 0.00168 0.00914 0.00000 0.00914 1.99815 A7 1.98924 0.00077 0.00961 0.00000 0.00966 1.99890 A8 2.16771 0.00178 0.01094 0.00000 0.01099 2.17869 A9 2.12624 -0.00255 -0.02088 0.00000 -0.02084 2.10540 A10 2.11942 0.00461 0.02385 0.00000 0.03084 2.15026 A11 2.15201 -0.00113 -0.01133 0.00000 -0.00435 2.14766 A12 1.98852 -0.00131 -0.01041 0.00000 -0.00342 1.98510 D1 3.05290 0.00486 0.11614 0.00000 0.11620 -3.11409 D2 -0.08687 0.00398 0.11187 0.00000 0.11191 0.02504 D3 0.13187 -0.00491 -0.12790 0.00000 -0.12795 0.00392 D4 -3.00790 -0.00579 -0.13217 0.00000 -0.13224 -3.14013 D5 3.11363 -0.00026 -0.01221 0.00000 -0.01215 3.10148 D6 -0.02731 0.00071 0.00852 0.00000 0.00845 -0.01887 D7 -0.02626 -0.00108 -0.01626 0.00000 -0.01618 -0.04244 D8 3.11599 -0.00011 0.00447 0.00000 0.00441 3.12040 D9 -0.17626 0.00601 0.11023 0.00000 0.11022 -0.06604 D10 -3.07383 -0.00508 -0.15453 0.00000 -0.15465 3.05471 D11 2.96604 0.00704 0.13186 0.00000 0.13198 3.09802 D12 0.06847 -0.00404 -0.13290 0.00000 -0.13289 -0.06442 Item Value Threshold Converged? Maximum Force 0.032633 0.000450 NO RMS Force 0.007593 0.000300 NO Maximum Displacement 0.122424 0.001800 NO RMS Displacement 0.050696 0.001200 NO Predicted change in Energy=-2.093997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564282 2.453728 -0.166372 2 1 0 1.176345 1.603734 0.096671 3 1 0 1.077643 3.188762 -0.768047 4 6 0 -0.727724 2.578485 0.197160 5 1 0 -1.313858 3.446621 -0.115291 6 6 0 -1.469195 1.603928 1.017565 7 1 0 -2.499900 1.892604 1.245138 8 6 0 -0.960402 0.457167 1.491229 9 1 0 0.035729 0.113427 1.261113 10 1 0 -1.504734 -0.199480 2.154666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079955 0.000000 3 H 1.079735 1.808257 0.000000 4 C 1.347961 2.141428 2.136214 0.000000 5 H 2.125054 3.105201 2.492360 1.093087 0.000000 6 C 2.501779 2.801237 3.490916 1.473976 2.168642 7 H 3.420005 3.862279 4.304852 2.170092 2.381687 8 C 3.009744 2.797337 4.088957 2.495746 3.412136 9 H 2.791790 2.208606 3.828937 2.791302 3.850462 10 H 4.087488 3.830810 5.166343 3.486067 4.299208 6 7 8 9 10 6 C 0.000000 7 H 1.094292 0.000000 8 C 1.341004 2.119221 0.000000 9 H 2.132066 3.097603 1.078604 0.000000 10 H 2.132262 2.488857 1.080570 1.808141 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506998 -0.515875 0.011130 2 1 0 1.109015 -1.519806 0.005212 3 1 0 2.586019 -0.476624 0.010310 4 6 0 0.734393 0.588572 -0.005504 5 1 0 1.184898 1.584326 -0.024426 6 6 0 -0.739577 0.584846 -0.003378 7 1 0 -1.196345 1.578945 0.021244 8 6 0 -1.502700 -0.517846 -0.005388 9 1 0 -1.098362 -1.515811 -0.068352 10 1 0 -2.579906 -0.489217 0.074850 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3536451 5.8655955 4.5544958 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6062635275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000150 0.000011 -0.000723 Ang= -0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000159 -0.000060 0.001088 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474257346494E-01 A.U. after 11 cycles NFock= 10 Conv=0.14D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016605097 0.001055589 0.002963690 2 1 0.000308369 0.000731062 0.000603529 3 1 -0.000159763 -0.000076302 0.000654335 4 6 0.012106054 -0.005990888 -0.003197015 5 1 0.000789871 0.000031776 0.000429794 6 6 0.005560053 -0.002133066 0.001076485 7 1 0.000864468 0.000142426 0.000371151 8 6 -0.003498571 0.007523705 -0.001735999 9 1 0.001051259 -0.000545712 0.000905069 10 1 -0.000416643 -0.000738589 -0.002071039 ------------------------------------------------------------------- Cartesian Forces: Max 0.016605097 RMS 0.004461602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017070175 RMS 0.003452650 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 ITU= 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.00239 0.00251 Eigenvalues --- 0.02469 0.04628 0.14419 0.15925 0.16000 Eigenvalues --- 0.16001 0.16014 0.16038 0.20792 0.21958 Eigenvalues --- 0.28350 0.28860 0.36284 0.37164 0.37204 Eigenvalues --- 0.37230 0.37230 0.37231 0.74212 RFO step: Lambda=-1.38538318D-03 EMin= 2.36473443D-03 Quartic linear search produced a step of -0.00036. Iteration 1 RMS(Cart)= 0.07567843 RMS(Int)= 0.00565585 Iteration 2 RMS(Cart)= 0.00591954 RMS(Int)= 0.00023152 Iteration 3 RMS(Cart)= 0.00002935 RMS(Int)= 0.00022969 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04082 -0.00025 0.00000 0.00036 0.00036 2.04118 R2 2.04040 -0.00049 0.00000 -0.00046 -0.00046 2.03994 R3 2.54728 -0.01707 -0.00001 -0.02396 -0.02397 2.52331 R4 2.06563 -0.00052 0.00000 -0.00034 -0.00034 2.06529 R5 2.78541 -0.00541 0.00000 -0.00512 -0.00512 2.78029 R6 2.06791 -0.00070 0.00000 -0.00110 -0.00110 2.06681 R7 2.53413 -0.00745 -0.00001 -0.00028 -0.00029 2.53384 R8 2.03827 0.00095 0.00000 0.00318 0.00318 2.04145 R9 2.04198 -0.00061 0.00000 -0.00114 -0.00114 2.04085 A1 1.98457 -0.00012 -0.00001 -0.00140 -0.00169 1.98287 A2 2.15361 0.00039 0.00000 0.00221 0.00192 2.15554 A3 2.14479 -0.00025 0.00000 0.00005 -0.00024 2.14456 A4 2.10642 -0.00076 0.00000 -0.00212 -0.00281 2.10361 A5 2.17861 0.00063 0.00000 0.00518 0.00449 2.18310 A6 1.99815 0.00013 0.00000 -0.00319 -0.00388 1.99428 A7 1.99890 -0.00050 0.00000 -0.00625 -0.00641 1.99249 A8 2.17869 0.00099 0.00000 0.00438 0.00422 2.18291 A9 2.10540 -0.00047 -0.00001 0.00125 0.00108 2.10648 A10 2.15026 0.00102 0.00000 0.00265 0.00266 2.15291 A11 2.14766 -0.00041 -0.00001 0.00123 0.00122 2.14889 A12 1.98510 -0.00060 -0.00001 -0.00391 -0.00392 1.98118 D1 -3.11409 -0.00097 0.00003 -0.01618 -0.01616 -3.13024 D2 0.02504 -0.00062 0.00003 -0.08912 -0.08908 -0.06404 D3 0.00392 0.00022 -0.00004 0.03138 0.03134 0.03526 D4 -3.14013 0.00057 -0.00004 -0.04156 -0.04159 3.10146 D5 3.10148 0.00018 0.00000 0.00354 0.00356 3.10504 D6 -0.01887 -0.00054 0.00000 0.03701 0.03697 0.01810 D7 -0.04244 0.00051 0.00000 -0.06538 -0.06534 -0.10778 D8 3.12040 -0.00020 0.00000 -0.03191 -0.03193 3.08847 D9 -0.06604 0.00108 0.00003 0.16912 0.16912 0.10309 D10 3.05471 0.00222 -0.00004 0.16713 0.16706 -3.06142 D11 3.09802 0.00032 0.00004 0.20459 0.20465 -2.98051 D12 -0.06442 0.00147 -0.00004 0.20260 0.20259 0.13817 Item Value Threshold Converged? Maximum Force 0.017070 0.000450 NO RMS Force 0.003453 0.000300 NO Maximum Displacement 0.243348 0.001800 NO RMS Displacement 0.076108 0.001200 NO Predicted change in Energy=-8.019645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549798 2.443455 -0.187854 2 1 0 1.176278 1.611174 0.097703 3 1 0 1.049962 3.165902 -0.814917 4 6 0 -0.715566 2.585480 0.214196 5 1 0 -1.309233 3.442659 -0.113293 6 6 0 -1.458942 1.610478 1.027452 7 1 0 -2.474544 1.924156 1.285052 8 6 0 -0.960721 0.455608 1.492138 9 1 0 0.076199 0.171242 1.387464 10 1 0 -1.555046 -0.271178 2.025891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080144 0.000000 3 H 1.079491 1.807210 0.000000 4 C 1.335276 2.131177 2.124395 0.000000 5 H 2.111863 3.094612 2.476827 1.092906 0.000000 6 C 2.491156 2.794426 3.479694 1.471266 2.163469 7 H 3.403788 3.851786 4.286484 2.162888 2.370478 8 C 3.009249 2.801169 4.087914 2.495915 3.409009 9 H 2.805152 2.224200 3.842745 2.798571 3.856665 10 H 4.086597 3.836834 5.164279 3.485321 4.292915 6 7 8 9 10 6 C 0.000000 7 H 1.093709 0.000000 8 C 1.340851 2.119240 0.000000 9 H 2.134869 3.096690 1.080289 0.000000 10 H 2.132310 2.492752 1.079969 1.806733 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502534 -0.514437 -0.006867 2 1 0 1.106829 -1.518907 0.027311 3 1 0 2.580941 -0.475315 -0.035302 4 6 0 0.737787 0.580010 0.010802 5 1 0 1.189808 1.573934 -0.036491 6 6 0 -0.733443 0.583837 0.001150 7 1 0 -1.178878 1.581256 0.055395 8 6 0 -1.506714 -0.511548 -0.006845 9 1 0 -1.116594 -1.514657 0.085905 10 1 0 -2.583087 -0.473481 -0.086251 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5755137 5.8696170 4.5687787 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6830347479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000001 -0.000010 0.001865 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.477875220490E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076351 0.001419405 0.002379227 2 1 0.000488789 -0.000346578 -0.000723484 3 1 0.000574076 -0.000006272 -0.000252893 4 6 -0.002376271 -0.004587059 -0.002411723 5 1 0.000130466 0.001395316 0.001193951 6 6 0.005570246 -0.001437886 0.006254143 7 1 -0.001532899 -0.002569493 -0.003405462 8 6 -0.002617675 0.007108193 -0.001473387 9 1 -0.000773743 -0.002021693 -0.002911721 10 1 0.000460660 0.001046066 0.001351350 ------------------------------------------------------------------- Cartesian Forces: Max 0.007108193 RMS 0.002667432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007422320 RMS 0.001733457 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 9 8 DE= 3.62D-04 DEPred=-8.02D-04 R=-4.51D-01 Trust test=-4.51D-01 RLast= 3.97D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60282. Iteration 1 RMS(Cart)= 0.04587705 RMS(Int)= 0.00204005 Iteration 2 RMS(Cart)= 0.00214602 RMS(Int)= 0.00005509 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00005496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04118 0.00036 -0.00021 0.00000 -0.00021 2.04096 R2 2.03994 0.00041 0.00028 0.00000 0.00028 2.04022 R3 2.52331 0.00054 0.01445 0.00000 0.01445 2.53776 R4 2.06529 0.00067 0.00021 0.00000 0.00021 2.06550 R5 2.78029 -0.00207 0.00309 0.00000 0.00309 2.78338 R6 2.06681 -0.00012 0.00066 0.00000 0.00066 2.06748 R7 2.53384 -0.00742 0.00017 0.00000 0.00017 2.53401 R8 2.04145 0.00007 -0.00192 0.00000 -0.00192 2.03953 R9 2.04085 -0.00029 0.00068 0.00000 0.00068 2.04153 A1 1.98287 -0.00074 0.00102 0.00000 0.00109 1.98396 A2 2.15554 0.00053 -0.00116 0.00000 -0.00109 2.15445 A3 2.14456 0.00023 0.00014 0.00000 0.00021 2.14477 A4 2.10361 -0.00024 0.00169 0.00000 0.00186 2.10547 A5 2.18310 0.00056 -0.00271 0.00000 -0.00254 2.18056 A6 1.99428 -0.00021 0.00234 0.00000 0.00250 1.99678 A7 1.99249 0.00048 0.00386 0.00000 0.00390 1.99639 A8 2.18291 0.00018 -0.00254 0.00000 -0.00251 2.18041 A9 2.10648 -0.00059 -0.00065 0.00000 -0.00061 2.10587 A10 2.15291 0.00075 -0.00160 0.00000 -0.00160 2.15131 A11 2.14889 -0.00049 -0.00074 0.00000 -0.00074 2.14815 A12 1.98118 -0.00024 0.00236 0.00000 0.00236 1.98355 D1 -3.13024 -0.00039 0.00974 0.00000 0.00974 -3.12050 D2 -0.06404 0.00143 0.05370 0.00000 0.05370 -0.01034 D3 0.03526 -0.00094 -0.01889 0.00000 -0.01889 0.01637 D4 3.10146 0.00088 0.02507 0.00000 0.02507 3.12653 D5 3.10504 0.00003 -0.00214 0.00000 -0.00215 3.10289 D6 0.01810 -0.00161 -0.02228 0.00000 -0.02227 -0.00417 D7 -0.10778 0.00174 0.03939 0.00000 0.03938 -0.06840 D8 3.08847 0.00010 0.01925 0.00000 0.01925 3.10772 D9 0.10309 -0.00218 -0.10195 0.00000 -0.10194 0.00114 D10 -3.06142 -0.00060 -0.10071 0.00000 -0.10070 3.12107 D11 -2.98051 -0.00395 -0.12337 0.00000 -0.12338 -3.10389 D12 0.13817 -0.00237 -0.12212 0.00000 -0.12213 0.01604 Item Value Threshold Converged? Maximum Force 0.007422 0.000450 NO RMS Force 0.001733 0.000300 NO Maximum Displacement 0.149413 0.001800 NO RMS Displacement 0.045889 0.001200 NO Predicted change in Energy=-2.779148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558610 2.449665 -0.175084 2 1 0 1.176188 1.606482 0.097140 3 1 0 1.066893 3.179658 -0.786946 4 6 0 -0.722957 2.581312 0.203991 5 1 0 -1.312030 3.445178 -0.114459 6 6 0 -1.465134 1.606534 1.021557 7 1 0 -2.490015 1.905228 1.261073 8 6 0 -0.960531 0.456525 1.491645 9 1 0 0.054333 0.137349 1.309958 10 1 0 -1.527171 -0.228955 2.104957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080030 0.000000 3 H 1.079638 1.807882 0.000000 4 C 1.342923 2.137396 2.131557 0.000000 5 H 2.119910 3.101097 2.486366 1.093015 0.000000 6 C 2.497670 2.798415 3.486626 1.472900 2.166699 7 H 3.413660 3.858113 4.297692 2.167258 2.377221 8 C 3.009715 2.798681 4.088751 2.495840 3.411036 9 H 2.794002 2.210845 3.831179 2.792901 3.851966 10 H 4.089508 3.835141 5.168261 3.486837 4.297830 6 7 8 9 10 6 C 0.000000 7 H 1.094061 0.000000 8 C 1.340943 2.119252 0.000000 9 H 2.133180 3.098627 1.079274 0.000000 10 H 2.132281 2.488764 1.080331 1.807583 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505425 -0.515077 0.003973 2 1 0 1.108140 -1.519332 0.014075 3 1 0 2.584283 -0.475800 -0.007831 4 6 0 0.735635 0.585312 0.000983 5 1 0 1.186670 1.580468 -0.029246 6 6 0 -0.737262 0.584323 -0.001619 7 1 0 -1.189691 1.579793 0.034667 8 6 0 -1.504274 -0.515587 -0.005937 9 1 0 -1.102605 -1.517331 -0.006896 10 1 0 -2.583941 -0.481625 0.010829 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4493886 5.8671066 4.5593196 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6371065549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 -0.000001 0.000662 Ang= 0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000016 0.000001 -0.001204 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471503311889E-01 A.U. after 9 cycles NFock= 8 Conv=0.93D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010130036 0.001244282 0.002906181 2 1 0.000383942 0.000319906 0.000067725 3 1 0.000131700 -0.000045865 0.000305209 4 6 0.006482470 -0.005471512 -0.003065476 5 1 0.000538153 0.000559537 0.000735147 6 6 0.005576477 -0.001983279 0.003195375 7 1 -0.000039993 -0.000952570 -0.001138666 8 6 -0.003192923 0.007485700 -0.001712420 9 1 0.000179379 -0.001173586 -0.000517198 10 1 0.000070831 0.000017387 -0.000775879 ------------------------------------------------------------------- Cartesian Forces: Max 0.010130036 RMS 0.003237141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010249584 RMS 0.002395534 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 9 8 10 ITU= 0 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00238 0.00240 0.01615 Eigenvalues --- 0.02550 0.04563 0.13628 0.15707 0.15990 Eigenvalues --- 0.15999 0.16008 0.16019 0.19895 0.21958 Eigenvalues --- 0.28587 0.29545 0.36235 0.36975 0.37201 Eigenvalues --- 0.37230 0.37230 0.37266 0.63493 RFO step: Lambda=-5.97034454D-04 EMin= 2.33582816D-03 Quartic linear search produced a step of 0.00005. Iteration 1 RMS(Cart)= 0.02664629 RMS(Int)= 0.00078831 Iteration 2 RMS(Cart)= 0.00068679 RMS(Int)= 0.00028988 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00028988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04096 -0.00001 0.00000 0.00121 0.00121 2.04217 R2 2.04022 -0.00014 0.00000 0.00065 0.00065 2.04087 R3 2.53776 -0.01025 0.00000 -0.02540 -0.02540 2.51235 R4 2.06550 -0.00006 0.00000 0.00138 0.00138 2.06688 R5 2.78338 -0.00408 0.00000 -0.00814 -0.00814 2.77524 R6 2.06748 -0.00047 0.00000 0.00028 0.00028 2.06776 R7 2.53401 -0.00759 0.00000 -0.00731 -0.00731 2.52671 R8 2.03953 0.00060 0.00000 0.00368 0.00368 2.04322 R9 2.04153 -0.00049 0.00000 -0.00027 -0.00027 2.04126 A1 1.98396 -0.00036 0.00000 -0.00662 -0.00685 1.97711 A2 2.15445 0.00043 0.00000 0.00561 0.00538 2.15983 A3 2.14477 -0.00007 0.00000 0.00085 0.00062 2.14539 A4 2.10547 -0.00056 0.00000 -0.00508 -0.00510 2.10037 A5 2.18056 0.00058 0.00000 0.00824 0.00822 2.18878 A6 1.99678 0.00000 0.00000 -0.00286 -0.00288 1.99390 A7 1.99639 -0.00012 0.00000 -0.00427 -0.00449 1.99190 A8 2.18041 0.00070 0.00000 0.00946 0.00924 2.18965 A9 2.10587 -0.00055 0.00000 -0.00402 -0.00424 2.10163 A10 2.15131 0.00092 0.00000 0.01025 0.00934 2.16065 A11 2.14815 -0.00044 0.00000 -0.00142 -0.00233 2.14582 A12 1.98355 -0.00045 0.00000 -0.00742 -0.00833 1.97521 D1 -3.12050 -0.00074 0.00000 0.00387 0.00387 -3.11663 D2 -0.01034 0.00019 0.00000 0.01625 0.01624 0.00590 D3 0.01637 -0.00024 0.00000 -0.03901 -0.03900 -0.02263 D4 3.12653 0.00070 0.00000 -0.02663 -0.02663 3.09990 D5 3.10289 0.00012 0.00000 -0.00182 -0.00182 3.10107 D6 -0.00417 -0.00096 0.00000 -0.04047 -0.04048 -0.04465 D7 -0.06840 0.00100 0.00000 0.00983 0.00984 -0.05857 D8 3.10772 -0.00009 0.00000 -0.02882 -0.02882 3.07890 D9 0.00114 -0.00022 0.00000 -0.04055 -0.04053 -0.03939 D10 3.12107 0.00110 0.00000 0.04398 0.04396 -3.11816 D11 -3.10389 -0.00137 0.00000 -0.08149 -0.08146 3.09784 D12 0.01604 -0.00006 0.00000 0.00304 0.00303 0.01907 Item Value Threshold Converged? Maximum Force 0.010250 0.000450 NO RMS Force 0.002396 0.000300 NO Maximum Displacement 0.073051 0.001800 NO RMS Displacement 0.026662 0.001200 NO Predicted change in Energy=-3.024631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557764 2.463741 -0.162344 2 1 0 1.191820 1.634055 0.115951 3 1 0 1.047859 3.177826 -0.807520 4 6 0 -0.715056 2.576220 0.204799 5 1 0 -1.312894 3.429354 -0.128408 6 6 0 -1.448752 1.614125 1.037166 7 1 0 -2.478531 1.909441 1.259959 8 6 0 -0.958280 0.462230 1.506574 9 1 0 0.036334 0.098692 1.288338 10 1 0 -1.542079 -0.226708 2.099318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080672 0.000000 3 H 1.079982 1.804647 0.000000 4 C 1.329480 2.128790 2.120045 0.000000 5 H 2.105451 3.091343 2.469334 1.093743 0.000000 6 C 2.487323 2.796722 3.475786 1.468594 2.161498 7 H 3.398424 3.854357 4.280035 2.160509 2.365673 8 C 3.014917 2.816015 4.093176 2.494540 3.406280 9 H 2.823087 2.250995 3.859646 2.806561 3.862757 10 H 4.094261 3.856214 5.171880 3.482754 4.287433 6 7 8 9 10 6 C 0.000000 7 H 1.094210 0.000000 8 C 1.337075 2.113387 0.000000 9 H 2.136610 3.099059 1.081223 0.000000 10 H 2.127333 2.478831 1.080186 1.804151 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504881 -0.510428 0.013086 2 1 0 1.117848 -1.519112 0.037884 3 1 0 2.582823 -0.467992 -0.037913 4 6 0 0.737321 0.574932 -0.005989 5 1 0 1.188634 1.570040 -0.054464 6 6 0 -0.731176 0.578984 0.010418 7 1 0 -1.175501 1.578720 0.030365 8 6 0 -1.509999 -0.507780 -0.001717 9 1 0 -1.130989 -1.518681 -0.060663 10 1 0 -2.588970 -0.457226 -0.009996 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8062883 5.8537678 4.5696267 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7169061288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000021 -0.000036 0.001484 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471320775403E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006094737 -0.002515852 -0.004448148 2 1 0.000879275 0.000494663 0.000897713 3 1 0.001117416 0.000927733 0.000943545 4 6 -0.007338798 -0.000340988 0.001476888 5 1 -0.000522041 0.000893352 0.000405778 6 6 0.001047671 -0.001310990 0.002059505 7 1 -0.000028224 0.000076247 0.000701815 8 6 -0.002020008 0.000138549 -0.004767992 9 1 0.000320392 0.001050444 0.001593454 10 1 0.000449579 0.000586843 0.001137442 ------------------------------------------------------------------- Cartesian Forces: Max 0.007338798 RMS 0.002348412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008559006 RMS 0.001729868 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 9 8 10 11 DE= -1.83D-05 DEPred=-3.02D-04 R= 6.04D-02 Trust test= 6.04D-02 RLast= 1.29D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00238 0.00391 0.02249 Eigenvalues --- 0.02503 0.04174 0.13364 0.15551 0.15991 Eigenvalues --- 0.16000 0.16007 0.16055 0.19975 0.21958 Eigenvalues --- 0.28606 0.35263 0.36077 0.36879 0.37204 Eigenvalues --- 0.37230 0.37230 0.37633 0.66242 RFO step: Lambda=-8.36171149D-04 EMin= 2.24361055D-03 Quartic linear search produced a step of -0.48310. Iteration 1 RMS(Cart)= 0.07571780 RMS(Int)= 0.00855318 Iteration 2 RMS(Cart)= 0.00833399 RMS(Int)= 0.00399187 Iteration 3 RMS(Cart)= 0.00005804 RMS(Int)= 0.00399146 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00399146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04217 0.00037 -0.00059 0.00287 0.00229 2.04446 R2 2.04087 0.00056 -0.00031 0.00135 0.00103 2.04190 R3 2.51235 0.00856 0.01227 -0.03685 -0.02457 2.48778 R4 2.06688 0.00086 -0.00066 0.00290 0.00223 2.06911 R5 2.77524 0.00017 0.00393 -0.01320 -0.00927 2.76597 R6 2.06776 0.00019 -0.00014 -0.00102 -0.00115 2.06660 R7 2.52671 -0.00270 0.00353 -0.01806 -0.01452 2.51218 R8 2.04322 -0.00038 -0.00178 0.00796 0.00618 2.04940 R9 2.04126 0.00001 0.00013 -0.00211 -0.00198 2.03928 A1 1.97711 -0.00060 0.00331 -0.00832 -0.01815 1.95896 A2 2.15983 0.00025 -0.00260 0.01353 -0.00181 2.15802 A3 2.14539 0.00044 -0.00030 0.00572 -0.00733 2.13806 A4 2.10037 0.00040 0.00246 -0.00716 -0.00567 2.09470 A5 2.18878 -0.00020 -0.00397 0.01747 0.01254 2.20131 A6 1.99390 -0.00019 0.00139 -0.00894 -0.00851 1.98538 A7 1.99190 0.00063 0.00217 -0.01087 -0.00864 1.98326 A8 2.18965 -0.00062 -0.00446 0.01465 0.01025 2.19990 A9 2.10163 -0.00001 0.00205 -0.00379 -0.00169 2.09995 A10 2.16065 -0.00003 -0.00451 0.01557 0.00859 2.16924 A11 2.14582 0.00015 0.00112 0.00091 -0.00043 2.14539 A12 1.97521 0.00001 0.00402 -0.01117 -0.00962 1.96559 D1 -3.11663 -0.00146 -0.00187 -0.19183 -0.19236 2.97419 D2 0.00590 -0.00065 -0.00784 -0.09845 -0.10496 -0.09906 D3 -0.02263 0.00094 0.01884 0.11017 0.12766 0.10504 D4 3.09990 0.00175 0.01286 0.20355 0.21507 -2.96821 D5 3.10107 -0.00056 0.00088 -0.07726 -0.07635 3.02472 D6 -0.04465 -0.00029 0.01955 -0.07809 -0.05852 -0.10317 D7 -0.05857 0.00020 -0.00475 0.01112 0.00635 -0.05222 D8 3.07890 0.00047 0.01392 0.01028 0.02417 3.10307 D9 -0.03939 0.00147 0.01958 -0.02288 -0.00339 -0.04278 D10 -3.11816 -0.00130 -0.02124 -0.13372 -0.15489 3.01014 D11 3.09784 0.00175 0.03935 -0.02377 0.01551 3.11335 D12 0.01907 -0.00102 -0.00146 -0.13461 -0.13598 -0.11692 Item Value Threshold Converged? Maximum Force 0.008559 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.183567 0.001800 NO RMS Displacement 0.076987 0.001200 NO Predicted change in Energy=-5.856415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536576 2.436540 -0.217713 2 1 0 1.213085 1.678713 0.154448 3 1 0 1.057317 3.236791 -0.723649 4 6 0 -0.723144 2.534776 0.151836 5 1 0 -1.311934 3.411568 -0.136994 6 6 0 -1.445649 1.596809 1.012413 7 1 0 -2.449980 1.934562 1.282970 8 6 0 -0.981044 0.438545 1.470499 9 1 0 -0.007135 0.030316 1.223565 10 1 0 -1.509908 -0.159643 2.196457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081882 0.000000 3 H 1.080529 1.795250 0.000000 4 C 1.316477 2.117033 2.104600 0.000000 5 H 2.091456 3.076271 2.447052 1.094925 0.000000 6 C 2.479431 2.794938 3.459522 1.463690 2.152294 7 H 3.379874 3.841492 4.245404 2.149810 2.343714 8 C 3.024106 2.843274 4.098705 2.489893 3.395937 9 H 2.857064 2.312825 3.899510 2.816663 3.871239 10 H 4.093468 3.868338 5.162696 3.472660 4.270567 6 7 8 9 10 6 C 0.000000 7 H 1.093599 0.000000 8 C 1.329389 2.104995 0.000000 9 H 2.137243 3.097930 1.084494 0.000000 10 H 2.119248 2.470605 1.079139 1.800259 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506803 -0.506471 -0.009506 2 1 0 1.133810 -1.511060 0.139310 3 1 0 2.579021 -0.446432 0.110029 4 6 0 0.736965 0.561156 -0.034661 5 1 0 1.185418 1.560026 -0.031607 6 6 0 -0.725921 0.571500 0.012746 7 1 0 -1.154749 1.574021 0.096514 8 6 0 -1.517259 -0.496142 -0.021870 9 1 0 -1.163413 -1.515690 -0.128839 10 1 0 -2.583615 -0.441122 0.134334 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2519544 5.8317270 4.5841825 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8184390254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000160 -0.000135 0.001224 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.498547601497E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029447406 0.006336488 0.009191684 2 1 -0.000655146 -0.004588912 -0.006036312 3 1 -0.000044688 -0.002562826 -0.007219292 4 6 -0.023360295 0.004442420 0.003924504 5 1 -0.002336291 -0.000197584 -0.002863164 6 6 -0.005390819 0.002342234 -0.001896595 7 1 -0.001142909 0.000411564 0.001461157 8 6 0.007476255 -0.004189133 0.006446235 9 1 -0.001698525 0.000798173 -0.000686024 10 1 -0.002294988 -0.002792424 -0.002322193 ------------------------------------------------------------------- Cartesian Forces: Max 0.029447406 RMS 0.007920727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028709804 RMS 0.005923687 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 9 8 10 12 11 DE= 2.72D-03 DEPred=-5.86D-04 R=-4.65D+00 Trust test=-4.65D+00 RLast= 4.06D-01 DXMaxT set to 8.92D-02 ITU= -1 -1 0 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85474. Iteration 1 RMS(Cart)= 0.06545669 RMS(Int)= 0.00546672 Iteration 2 RMS(Cart)= 0.00588444 RMS(Int)= 0.00049844 Iteration 3 RMS(Cart)= 0.00002325 RMS(Int)= 0.00049800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04446 0.00073 -0.00195 0.00000 -0.00195 2.04251 R2 2.04190 0.00146 -0.00088 0.00000 -0.00088 2.04102 R3 2.48778 0.02871 0.02100 0.00000 0.02100 2.50878 R4 2.06911 0.00185 -0.00191 0.00000 -0.00191 2.06720 R5 2.76597 0.00547 0.00792 0.00000 0.00792 2.77390 R6 2.06660 0.00154 0.00099 0.00000 0.00099 2.06759 R7 2.51218 0.00779 0.01241 0.00000 0.01241 2.52460 R8 2.04940 -0.00167 -0.00528 0.00000 -0.00528 2.04411 R9 2.03928 0.00111 0.00169 0.00000 0.00169 2.04097 A1 1.95896 -0.00105 0.01551 0.00000 0.01712 1.97608 A2 2.15802 0.00145 0.00154 0.00000 0.00315 2.16117 A3 2.13806 0.00235 0.00626 0.00000 0.00787 2.14593 A4 2.09470 0.00140 0.00484 0.00000 0.00496 2.09967 A5 2.20131 -0.00169 -0.01071 0.00000 -0.01059 2.19072 A6 1.98538 0.00043 0.00728 0.00000 0.00740 1.99278 A7 1.98326 0.00161 0.00738 0.00000 0.00739 1.99065 A8 2.19990 -0.00197 -0.00876 0.00000 -0.00876 2.19114 A9 2.09995 0.00036 0.00144 0.00000 0.00145 2.10139 A10 2.16924 -0.00106 -0.00734 0.00000 -0.00698 2.16226 A11 2.14539 0.00094 0.00037 0.00000 0.00072 2.14612 A12 1.96559 0.00039 0.00822 0.00000 0.00858 1.97418 D1 2.97419 0.00785 0.16442 0.00000 0.16442 3.13861 D2 -0.09906 0.00509 0.08971 0.00000 0.08971 -0.00935 D3 0.10504 -0.00504 -0.10912 0.00000 -0.10912 -0.00408 D4 -2.96821 -0.00781 -0.18383 0.00000 -0.18383 3.13114 D5 3.02472 0.00152 0.06526 0.00000 0.06525 3.08998 D6 -0.10317 0.00080 0.05002 0.00000 0.05002 -0.05315 D7 -0.05222 -0.00113 -0.00542 0.00000 -0.00542 -0.05764 D8 3.10307 -0.00185 -0.02066 0.00000 -0.02066 3.08241 D9 -0.04278 -0.00031 0.00290 0.00000 0.00289 -0.03988 D10 3.01014 0.00392 0.13239 0.00000 0.13240 -3.14065 D11 3.11335 -0.00108 -0.01326 0.00000 -0.01327 3.10009 D12 -0.11692 0.00314 0.11623 0.00000 0.11623 -0.00068 Item Value Threshold Converged? Maximum Force 0.028710 0.000450 NO RMS Force 0.005924 0.000300 NO Maximum Displacement 0.155146 0.001800 NO RMS Displacement 0.065788 0.001200 NO Predicted change in Energy=-1.015695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554530 2.460014 -0.170412 2 1 0 1.196314 1.640648 0.121108 3 1 0 1.050275 3.187389 -0.796268 4 6 0 -0.716400 2.570189 0.197144 5 1 0 -1.313195 3.426762 -0.129611 6 6 0 -1.448400 1.611511 1.033679 7 1 0 -2.474754 1.912912 1.263581 8 6 0 -0.961504 0.458667 1.501298 9 1 0 0.030233 0.088405 1.278957 10 1 0 -1.538914 -0.217521 2.114358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080848 0.000000 3 H 1.080062 1.804249 0.000000 4 C 1.327592 2.127982 2.118713 0.000000 5 H 2.103488 3.090421 2.467332 1.093915 0.000000 6 C 2.486266 2.797883 3.474979 1.467882 2.160245 7 H 3.395912 3.854363 4.277044 2.158960 2.362613 8 C 3.016350 2.821026 4.095362 2.493876 3.404870 9 H 2.828442 2.260491 3.866619 2.808386 3.864387 10 H 4.095348 3.860999 5.173882 3.481891 4.285690 6 7 8 9 10 6 C 0.000000 7 H 1.094121 0.000000 8 C 1.335958 2.112170 0.000000 9 H 2.136906 3.099036 1.081699 0.000000 10 H 2.126363 2.477573 1.080034 1.803803 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505305 -0.509514 0.009823 2 1 0 1.121399 -1.518977 0.052638 3 1 0 2.584128 -0.464952 -0.016422 4 6 0 0.737132 0.573080 -0.010141 5 1 0 1.187842 1.568986 -0.051147 6 6 0 -0.730593 0.577812 0.010802 7 1 0 -1.172992 1.578075 0.040090 8 6 0 -1.511008 -0.506391 -0.004727 9 1 0 -1.135724 -1.518755 -0.070710 10 1 0 -2.589670 -0.454298 0.011004 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8738413 5.8495650 4.5704997 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7283867286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000013 0.000106 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000160 0.000121 -0.001117 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470520334551E-01 A.U. after 10 cycles NFock= 9 Conv=0.21D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009547907 -0.001205108 -0.002518876 2 1 0.000474707 -0.000142658 -0.000106724 3 1 0.000784733 0.000294888 -0.000123798 4 6 -0.009418976 0.000368962 0.001789856 5 1 -0.000757520 0.000706737 -0.000064570 6 6 0.000164202 -0.000835618 0.001474825 7 1 -0.000193490 0.000113814 0.000803124 8 6 -0.000757724 -0.000473987 -0.003049346 9 1 0.000022381 0.001036124 0.001244496 10 1 0.000133781 0.000136846 0.000551013 ------------------------------------------------------------------- Cartesian Forces: Max 0.009547907 RMS 0.002644019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011194664 RMS 0.002031936 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 9 8 10 12 11 13 ITU= 0 -1 -1 0 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00241 0.01849 0.02233 Eigenvalues --- 0.04447 0.04665 0.13150 0.15454 0.15995 Eigenvalues --- 0.16000 0.16013 0.16061 0.19937 0.21956 Eigenvalues --- 0.28573 0.33326 0.36177 0.36917 0.37208 Eigenvalues --- 0.37230 0.37231 0.37467 0.77422 RFO step: Lambda=-3.38465287D-04 EMin= 2.31537475D-03 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.01387715 RMS(Int)= 0.00016236 Iteration 2 RMS(Cart)= 0.00016983 RMS(Int)= 0.00004296 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04251 0.00036 0.00000 0.00022 0.00022 2.04273 R2 2.04102 0.00063 0.00000 0.00084 0.00084 2.04186 R3 2.50878 0.01119 0.00000 0.01783 0.01783 2.52661 R4 2.06720 0.00099 0.00000 0.00146 0.00146 2.06866 R5 2.77390 0.00091 0.00000 -0.00092 -0.00092 2.77297 R6 2.06759 0.00038 0.00000 0.00083 0.00083 2.06842 R7 2.52460 -0.00126 0.00000 -0.00886 -0.00886 2.51573 R8 2.04411 -0.00059 0.00000 -0.00173 -0.00173 2.04238 R9 2.04097 0.00016 0.00000 0.00039 0.00039 2.04135 A1 1.97608 -0.00058 0.00000 -0.00191 -0.00191 1.97417 A2 2.16117 0.00014 0.00000 0.00027 0.00027 2.16145 A3 2.14593 0.00044 0.00000 0.00164 0.00163 2.14756 A4 2.09967 0.00055 0.00000 0.00218 0.00217 2.10183 A5 2.19072 -0.00046 0.00000 -0.00271 -0.00272 2.18800 A6 1.99278 -0.00009 0.00000 0.00058 0.00056 1.99335 A7 1.99065 0.00079 0.00000 0.00361 0.00361 1.99426 A8 2.19114 -0.00084 0.00000 -0.00276 -0.00276 2.18839 A9 2.10139 0.00005 0.00000 -0.00086 -0.00086 2.10053 A10 2.16226 -0.00021 0.00000 -0.00021 -0.00036 2.16190 A11 2.14612 0.00018 0.00000 0.00022 0.00008 2.14620 A12 1.97418 0.00009 0.00000 0.00103 0.00089 1.97506 D1 3.13861 -0.00012 -0.00001 0.01509 0.01507 -3.12950 D2 -0.00935 0.00016 -0.00001 0.02417 0.02417 0.01482 D3 -0.00408 0.00009 0.00001 0.01980 0.01981 0.01573 D4 3.13114 0.00037 0.00001 0.02889 0.02890 -3.12314 D5 3.08998 -0.00026 0.00000 -0.01019 -0.01019 3.07979 D6 -0.05315 -0.00014 0.00000 -0.01395 -0.01396 -0.06711 D7 -0.05764 0.00001 0.00000 -0.00158 -0.00158 -0.05923 D8 3.08241 0.00013 0.00000 -0.00535 -0.00535 3.07706 D9 -0.03988 0.00121 0.00000 0.04318 0.04317 0.00329 D10 -3.14065 -0.00054 -0.00001 0.00964 0.00963 -3.13102 D11 3.10009 0.00134 0.00000 0.03919 0.03920 3.13928 D12 -0.00068 -0.00041 -0.00001 0.00566 0.00565 0.00497 Item Value Threshold Converged? Maximum Force 0.011195 0.000450 NO RMS Force 0.002032 0.000300 NO Maximum Displacement 0.035888 0.001800 NO RMS Displacement 0.013855 0.001200 NO Predicted change in Energy=-1.702879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557693 2.455328 -0.174061 2 1 0 1.194341 1.627825 0.105949 3 1 0 1.062345 3.191583 -0.782953 4 6 0 -0.722872 2.567223 0.193732 5 1 0 -1.320192 3.424951 -0.131622 6 6 0 -1.451253 1.611393 1.035810 7 1 0 -2.476212 1.912276 1.274540 8 6 0 -0.963838 0.460632 1.494561 9 1 0 0.037408 0.107396 1.292516 10 1 0 -1.539235 -0.219631 2.105361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080965 0.000000 3 H 1.080507 1.803582 0.000000 4 C 1.337026 2.136791 2.128553 0.000000 5 H 2.113864 3.099834 2.480962 1.094689 0.000000 6 C 2.492364 2.804296 3.481820 1.467394 2.160802 7 H 3.405574 3.862574 4.288507 2.161320 2.366825 8 C 3.013000 2.819276 4.092748 2.487559 3.399801 9 H 2.816794 2.249030 3.856200 2.799304 3.857126 10 H 4.092465 3.857872 5.171745 3.476684 4.281944 6 7 8 9 10 6 C 0.000000 7 H 1.094561 0.000000 8 C 1.331269 2.107832 0.000000 9 H 2.131670 3.094544 1.080783 0.000000 10 H 2.122340 2.472492 1.080238 1.803737 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508400 -0.508502 0.008780 2 1 0 1.127526 -1.519752 0.036962 3 1 0 2.587888 -0.461852 0.003829 4 6 0 0.731490 0.579404 -0.013781 5 1 0 1.177419 1.578360 -0.053495 6 6 0 -0.735644 0.575988 0.013637 7 1 0 -1.187143 1.572434 0.049814 8 6 0 -1.504553 -0.510562 -0.007918 9 1 0 -1.119988 -1.519909 -0.045604 10 1 0 -2.583855 -0.467254 0.004184 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7658175 5.8602445 4.5716839 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7130510316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000070 0.000014 -0.002049 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469485569219E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002009307 0.000215213 0.000759231 2 1 -0.000156027 0.000287856 0.000273214 3 1 -0.000295095 -0.000286249 -0.000276986 4 6 0.002541207 0.000608435 -0.000968174 5 1 0.000333879 0.000188972 0.000096801 6 6 -0.002244204 0.003810607 -0.001935867 7 1 -0.000294473 0.000262311 0.000081065 8 6 0.001840064 -0.004708430 0.001430279 9 1 0.000143828 -0.000140124 0.000074789 10 1 0.000140127 -0.000238591 0.000465647 ------------------------------------------------------------------- Cartesian Forces: Max 0.004708430 RMS 0.001465338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005854141 RMS 0.001146737 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 9 8 10 12 11 13 14 DE= -1.03D-04 DEPred=-1.70D-04 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 7.96D-02 DXNew= 1.5000D-01 2.3885D-01 Trust test= 6.08D-01 RLast= 7.96D-02 DXMaxT set to 1.50D-01 ITU= 1 0 -1 -1 0 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00237 0.00293 0.01874 0.02095 Eigenvalues --- 0.04572 0.04700 0.13069 0.15498 0.15994 Eigenvalues --- 0.16002 0.16042 0.16093 0.20252 0.21950 Eigenvalues --- 0.28456 0.35875 0.36891 0.37138 0.37216 Eigenvalues --- 0.37224 0.37230 0.64010 0.78114 RFO step: Lambda=-8.03898378D-05 EMin= 2.21277578D-03 Quartic linear search produced a step of -0.27939. Iteration 1 RMS(Cart)= 0.02746181 RMS(Int)= 0.00070446 Iteration 2 RMS(Cart)= 0.00073845 RMS(Int)= 0.00001240 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04273 -0.00024 -0.00006 -0.00018 -0.00024 2.04249 R2 2.04186 -0.00018 -0.00023 0.00024 0.00000 2.04186 R3 2.52661 -0.00258 -0.00498 0.00510 0.00012 2.52673 R4 2.06866 -0.00006 -0.00041 0.00075 0.00034 2.06900 R5 2.77297 0.00093 0.00026 0.00036 0.00062 2.77359 R6 2.06842 0.00037 -0.00023 0.00073 0.00050 2.06892 R7 2.51573 0.00585 0.00248 0.00298 0.00545 2.52119 R8 2.04238 0.00017 0.00048 -0.00069 -0.00021 2.04217 R9 2.04135 0.00034 -0.00011 0.00048 0.00037 2.04172 A1 1.97417 0.00016 0.00053 -0.00060 -0.00007 1.97410 A2 2.16145 -0.00012 -0.00008 -0.00019 -0.00026 2.16118 A3 2.14756 -0.00005 -0.00046 0.00077 0.00032 2.14788 A4 2.10183 -0.00015 -0.00060 0.00066 0.00003 2.10186 A5 2.18800 -0.00028 0.00076 -0.00217 -0.00144 2.18657 A6 1.99335 0.00043 -0.00016 0.00148 0.00130 1.99465 A7 1.99426 -0.00009 -0.00101 0.00188 0.00087 1.99513 A8 2.18839 -0.00010 0.00077 -0.00209 -0.00132 2.18707 A9 2.10053 0.00020 0.00024 0.00019 0.00043 2.10096 A10 2.16190 -0.00001 0.00010 -0.00044 -0.00031 2.16160 A11 2.14620 0.00029 -0.00002 0.00093 0.00094 2.14714 A12 1.97506 -0.00028 -0.00025 -0.00040 -0.00061 1.97445 D1 -3.12950 -0.00026 -0.00421 -0.06283 -0.06704 3.08664 D2 0.01482 -0.00029 -0.00675 -0.04654 -0.05329 -0.03847 D3 0.01573 -0.00037 -0.00553 -0.05812 -0.06366 -0.04793 D4 -3.12314 -0.00041 -0.00808 -0.04183 -0.04991 3.11014 D5 3.07979 -0.00011 0.00285 -0.02311 -0.02027 3.05952 D6 -0.06711 0.00003 0.00390 -0.02707 -0.02318 -0.09028 D7 -0.05923 -0.00015 0.00044 -0.00770 -0.00726 -0.06649 D8 3.07706 0.00000 0.00150 -0.01166 -0.01017 3.06690 D9 0.00329 -0.00004 -0.01206 0.01328 0.00122 0.00451 D10 -3.13102 -0.00035 -0.00269 -0.00227 -0.00496 -3.13598 D11 3.13928 0.00011 -0.01095 0.00910 -0.00185 3.13743 D12 0.00497 -0.00020 -0.00158 -0.00645 -0.00803 -0.00306 Item Value Threshold Converged? Maximum Force 0.005854 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.097533 0.001800 NO RMS Displacement 0.027466 0.001200 NO Predicted change in Energy=-5.825540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558545 2.457351 -0.169646 2 1 0 1.209400 1.658895 0.157562 3 1 0 1.051409 3.167441 -0.817992 4 6 0 -0.724033 2.567569 0.191816 5 1 0 -1.319282 3.427755 -0.131438 6 6 0 -1.451396 1.613761 1.037631 7 1 0 -2.472191 1.920421 1.287794 8 6 0 -0.966479 0.454226 1.485187 9 1 0 0.029794 0.095151 1.269883 10 1 0 -1.537582 -0.223595 2.103035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080837 0.000000 3 H 1.080507 1.803435 0.000000 4 C 1.337089 2.136592 2.128791 0.000000 5 H 2.114090 3.099455 2.481792 1.094868 0.000000 6 C 2.491791 2.802927 3.481565 1.467723 2.162117 7 H 3.405552 3.860044 4.290122 2.162412 2.369699 8 C 3.012752 2.819267 4.091215 2.489539 3.402913 9 H 2.816347 2.252560 3.852517 2.800595 3.858750 10 H 4.092224 3.856753 5.170532 3.479255 4.286359 6 7 8 9 10 6 C 0.000000 7 H 1.094827 0.000000 8 C 1.334155 2.110891 0.000000 9 H 2.134020 3.097074 1.080672 0.000000 10 H 2.125650 2.476877 1.080434 1.803444 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507291 -0.509686 0.012141 2 1 0 1.125737 -1.517162 0.099421 3 1 0 2.585547 -0.467948 -0.043687 4 6 0 0.732606 0.579734 -0.016763 5 1 0 1.180747 1.577951 -0.055066 6 6 0 -0.734703 0.577722 0.018034 7 1 0 -1.185782 1.574083 0.067403 8 6 0 -1.505341 -0.510858 -0.014822 9 1 0 -1.120641 -1.519372 -0.067332 10 1 0 -2.584729 -0.469028 0.007724 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7071148 5.8598057 4.5702730 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6956273563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000003 0.000367 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469842934695E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001993366 0.000426711 0.000870302 2 1 -0.000507323 -0.000555684 -0.000908016 3 1 0.000014296 0.000356822 0.000705843 4 6 0.002634728 0.000699179 0.000006950 5 1 -0.000132708 -0.000819705 -0.001196351 6 6 -0.000666432 0.001215844 -0.000123503 7 1 0.000055580 0.000097914 0.000107763 8 6 0.000519516 -0.001309899 0.000552060 9 1 0.000053455 -0.000040993 -0.000044727 10 1 0.000022253 -0.000070189 0.000029678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634728 RMS 0.000831588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002584425 RMS 0.000624319 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 6 9 8 10 12 11 13 15 14 DE= 3.57D-05 DEPred=-5.83D-05 R=-6.13D-01 Trust test=-6.13D-01 RLast= 1.23D-01 DXMaxT set to 7.50D-02 ITU= -1 1 0 -1 -1 0 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61777. Iteration 1 RMS(Cart)= 0.01697351 RMS(Int)= 0.00026921 Iteration 2 RMS(Cart)= 0.00028196 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04249 -0.00017 0.00015 0.00000 0.00015 2.04264 R2 2.04186 -0.00018 0.00000 0.00000 0.00000 2.04186 R3 2.52673 -0.00258 -0.00007 0.00000 -0.00007 2.52666 R4 2.06900 -0.00022 -0.00021 0.00000 -0.00021 2.06879 R5 2.77359 0.00038 -0.00038 0.00000 -0.00038 2.77321 R6 2.06892 0.00000 -0.00031 0.00000 -0.00031 2.06861 R7 2.52119 0.00163 -0.00337 0.00000 -0.00337 2.51782 R8 2.04217 0.00007 0.00013 0.00000 0.00013 2.04230 R9 2.04172 0.00005 -0.00023 0.00000 -0.00023 2.04150 A1 1.97410 0.00017 0.00004 0.00000 0.00004 1.97414 A2 2.16118 -0.00008 0.00016 0.00000 0.00016 2.16135 A3 2.14788 -0.00009 -0.00020 0.00000 -0.00020 2.14769 A4 2.10186 -0.00014 -0.00002 0.00000 -0.00001 2.10185 A5 2.18657 -0.00010 0.00089 0.00000 0.00089 2.18746 A6 1.99465 0.00024 -0.00080 0.00000 -0.00080 1.99385 A7 1.99513 0.00000 -0.00054 0.00000 -0.00054 1.99459 A8 2.18707 -0.00007 0.00082 0.00000 0.00082 2.18788 A9 2.10096 0.00007 -0.00027 0.00000 -0.00026 2.10069 A10 2.16160 -0.00004 0.00019 0.00000 0.00019 2.16179 A11 2.14714 0.00008 -0.00058 0.00000 -0.00058 2.14656 A12 1.97445 -0.00004 0.00038 0.00000 0.00038 1.97483 D1 3.08664 0.00118 0.04142 0.00000 0.04142 3.12806 D2 -0.03847 0.00079 0.03292 0.00000 0.03292 -0.00555 D3 -0.04793 0.00084 0.03932 0.00000 0.03932 -0.00861 D4 3.11014 0.00046 0.03083 0.00000 0.03083 3.14097 D5 3.05952 0.00006 0.01252 0.00000 0.01252 3.07204 D6 -0.09028 0.00012 0.01432 0.00000 0.01432 -0.07596 D7 -0.06649 -0.00031 0.00448 0.00000 0.00448 -0.06200 D8 3.06690 -0.00025 0.00628 0.00000 0.00628 3.07318 D9 0.00451 -0.00006 -0.00075 0.00000 -0.00075 0.00376 D10 -3.13598 -0.00003 0.00306 0.00000 0.00306 -3.13292 D11 3.13743 0.00000 0.00114 0.00000 0.00114 3.13858 D12 -0.00306 0.00003 0.00496 0.00000 0.00496 0.00190 Item Value Threshold Converged? Maximum Force 0.002584 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.059911 0.001800 NO RMS Displacement 0.016970 0.001200 NO Predicted change in Energy=-2.215492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558018 2.456101 -0.172373 2 1 0 1.200181 1.639361 0.125858 3 1 0 1.058089 3.182654 -0.796508 4 6 0 -0.723319 2.567365 0.193001 5 1 0 -1.319841 3.426040 -0.131549 6 6 0 -1.451320 1.612306 1.036500 7 1 0 -2.474705 1.915406 1.279604 8 6 0 -0.964836 0.458181 1.490972 9 1 0 0.034531 0.102700 1.283854 10 1 0 -1.538612 -0.221138 2.104472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080916 0.000000 3 H 1.080507 1.803526 0.000000 4 C 1.337050 2.136715 2.128644 0.000000 5 H 2.113954 3.099837 2.481120 1.094757 0.000000 6 C 2.492149 2.803651 3.481817 1.467520 2.161309 7 H 3.405584 3.861621 4.289149 2.161738 2.367927 8 C 3.012887 2.818869 4.092377 2.488316 3.400998 9 H 2.816582 2.249671 3.855088 2.799799 3.857756 10 H 4.092370 3.857117 5.171494 3.477668 4.283639 6 7 8 9 10 6 C 0.000000 7 H 1.094663 0.000000 8 C 1.332372 2.109001 0.000000 9 H 2.132569 3.095511 1.080741 0.000000 10 H 2.123606 2.474166 1.080313 1.803625 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507962 -0.508985 0.010061 2 1 0 1.126497 -1.519078 0.060840 3 1 0 2.587255 -0.463976 -0.014353 4 6 0 0.731930 0.579524 -0.014912 5 1 0 1.178729 1.578188 -0.054073 6 6 0 -0.735276 0.576676 0.015318 7 1 0 -1.186608 1.573113 0.056546 8 6 0 -1.504854 -0.510658 -0.010562 9 1 0 -1.120244 -1.519715 -0.053925 10 1 0 -2.584199 -0.467876 0.005536 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7438826 5.8601878 4.5710821 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7065304585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000002 0.000149 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000001 -0.000218 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469263641166E-01 A.U. after 8 cycles NFock= 7 Conv=0.53D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002017302 0.000295276 0.000808366 2 1 -0.000293766 -0.000017161 -0.000189457 3 1 -0.000174078 -0.000055092 0.000107325 4 6 0.002592621 0.000646853 -0.000603673 5 1 0.000155458 -0.000198866 -0.000396624 6 6 -0.001634498 0.002812950 -0.001230370 7 1 -0.000159845 0.000200433 0.000092092 8 6 0.001325741 -0.003406871 0.001085243 9 1 0.000109269 -0.000102784 0.000029019 10 1 0.000096400 -0.000174738 0.000298078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003406871 RMS 0.001148469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004232395 RMS 0.000887577 Search for a local minimum. Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 9 8 10 12 11 13 14 15 16 ITU= 0 -1 1 0 -1 -1 0 -1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00191 0.00238 0.01589 0.01872 0.02195 Eigenvalues --- 0.04569 0.04734 0.12638 0.15386 0.15966 Eigenvalues --- 0.15999 0.16017 0.16092 0.19859 0.21930 Eigenvalues --- 0.28432 0.35725 0.36855 0.37113 0.37202 Eigenvalues --- 0.37219 0.37230 0.59347 0.79867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-3.51513977D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99994 0.00006 Iteration 1 RMS(Cart)= 0.01261426 RMS(Int)= 0.00008166 Iteration 2 RMS(Cart)= 0.00013144 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04264 -0.00021 0.00000 -0.00046 -0.00046 2.04217 R2 2.04186 -0.00018 0.00000 -0.00019 -0.00019 2.04167 R3 2.52666 -0.00260 0.00000 -0.00347 -0.00347 2.52319 R4 2.06879 -0.00012 0.00000 0.00009 0.00009 2.06888 R5 2.77321 0.00072 0.00000 0.00106 0.00106 2.77427 R6 2.06861 0.00023 0.00000 0.00060 0.00060 2.06921 R7 2.51782 0.00423 0.00000 0.00851 0.00851 2.52633 R8 2.04230 0.00013 0.00000 -0.00023 -0.00023 2.04207 R9 2.04150 0.00023 0.00000 0.00054 0.00054 2.04203 A1 1.97414 0.00017 0.00000 0.00036 0.00036 1.97450 A2 2.16135 -0.00010 0.00000 -0.00046 -0.00046 2.16089 A3 2.14769 -0.00006 0.00000 0.00010 0.00009 2.14778 A4 2.10185 -0.00015 0.00000 -0.00038 -0.00038 2.10147 A5 2.18746 -0.00020 0.00000 -0.00182 -0.00182 2.18564 A6 1.99385 0.00036 0.00000 0.00220 0.00220 1.99605 A7 1.99459 -0.00006 0.00000 0.00105 0.00104 1.99563 A8 2.18788 -0.00008 0.00000 -0.00145 -0.00146 2.18642 A9 2.10069 0.00015 0.00000 0.00035 0.00034 2.10103 A10 2.16179 -0.00002 0.00000 -0.00023 -0.00025 2.16154 A11 2.14656 0.00021 0.00000 0.00103 0.00101 2.14757 A12 1.97483 -0.00019 0.00000 -0.00075 -0.00077 1.97406 D1 3.12806 0.00029 0.00000 0.00796 0.00795 3.13601 D2 -0.00555 0.00012 0.00000 0.00688 0.00687 0.00132 D3 -0.00861 0.00010 0.00000 0.00924 0.00924 0.00063 D4 3.14097 -0.00008 0.00000 0.00816 0.00816 -3.13406 D5 3.07204 -0.00005 0.00000 -0.02033 -0.02033 3.05172 D6 -0.07596 0.00007 0.00000 -0.02925 -0.02926 -0.10522 D7 -0.06200 -0.00021 0.00000 -0.02134 -0.02134 -0.08334 D8 3.07318 -0.00010 0.00000 -0.03027 -0.03027 3.04291 D9 0.00376 -0.00005 0.00000 0.00867 0.00867 0.01243 D10 -3.13292 -0.00023 0.00000 -0.00262 -0.00262 -3.13554 D11 3.13858 0.00007 0.00000 -0.00076 -0.00076 3.13781 D12 0.00190 -0.00011 0.00000 -0.01205 -0.01205 -0.01015 Item Value Threshold Converged? Maximum Force 0.004232 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.036127 0.001800 NO RMS Displacement 0.012613 0.001200 NO Predicted change in Energy=-2.962418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557503 2.458217 -0.168049 2 1 0 1.200102 1.645390 0.138921 3 1 0 1.059130 3.183199 -0.792590 4 6 0 -0.724529 2.567217 0.188765 5 1 0 -1.323728 3.418302 -0.150667 6 6 0 -1.450090 1.617160 1.040944 7 1 0 -2.470150 1.925076 1.293230 8 6 0 -0.965534 0.453400 1.486037 9 1 0 0.029910 0.093363 1.268778 10 1 0 -1.534429 -0.222348 2.108463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080671 0.000000 3 H 1.080407 1.803452 0.000000 4 C 1.335216 2.134584 2.126954 0.000000 5 H 2.112130 3.097869 2.478982 1.094806 0.000000 6 C 2.489873 2.799635 3.480015 1.468078 2.163334 7 H 3.403859 3.857642 4.288279 2.163187 2.372519 8 C 3.012463 2.815234 4.091846 2.491831 3.405546 9 H 2.816977 2.248269 3.854298 2.802776 3.860359 10 H 4.091958 3.852947 5.171113 3.481789 4.289802 6 7 8 9 10 6 C 0.000000 7 H 1.094981 0.000000 8 C 1.336877 2.113498 0.000000 9 H 2.136414 3.099366 1.080618 0.000000 10 H 2.128498 2.480244 1.080598 1.803303 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505513 -0.510896 0.013577 2 1 0 1.120002 -1.518614 0.074704 3 1 0 2.584842 -0.470237 -0.012401 4 6 0 0.734571 0.578748 -0.019976 5 1 0 1.185270 1.574848 -0.077031 6 6 0 -0.732913 0.579447 0.021785 7 1 0 -1.182469 1.576548 0.073490 8 6 0 -1.506810 -0.510018 -0.015496 9 1 0 -1.123598 -1.518929 -0.070120 10 1 0 -2.586212 -0.467305 0.012022 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6915340 5.8601728 4.5699083 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6912650836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000008 0.000931 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469078238127E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216188 0.000238014 0.000196782 2 1 0.000004339 -0.000056814 -0.000035058 3 1 -0.000077579 -0.000110654 -0.000151641 4 6 0.000127478 0.000277111 0.000408156 5 1 -0.000007401 -0.000191175 -0.000066395 6 6 0.000065937 -0.002387316 -0.000162276 7 1 0.000382275 0.000052388 0.000269111 8 6 -0.000596041 0.002013686 -0.000018261 9 1 -0.000108918 0.000014181 -0.000247013 10 1 -0.000006278 0.000150578 -0.000193405 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387316 RMS 0.000605075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002306851 RMS 0.000425160 Search for a local minimum. Step number 17 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 9 8 10 12 11 13 14 15 16 17 DE= -1.85D-05 DEPred=-2.96D-05 R= 6.26D-01 TightC=F SS= 1.41D+00 RLast= 5.68D-02 DXNew= 1.2613D-01 1.7053D-01 Trust test= 6.26D-01 RLast= 5.68D-02 DXMaxT set to 1.26D-01 ITU= 1 0 -1 1 0 -1 -1 0 -1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00107 0.00273 0.01862 0.02044 0.02712 Eigenvalues --- 0.04641 0.04889 0.12545 0.15323 0.15947 Eigenvalues --- 0.16000 0.16008 0.16099 0.20005 0.21905 Eigenvalues --- 0.28920 0.35697 0.36904 0.37140 0.37213 Eigenvalues --- 0.37223 0.37231 0.77810 0.82585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-8.90247879D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72971 0.25877 0.01152 Iteration 1 RMS(Cart)= 0.02971634 RMS(Int)= 0.00051808 Iteration 2 RMS(Cart)= 0.00062694 RMS(Int)= 0.00005770 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00005770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04217 0.00004 0.00012 -0.00014 -0.00002 2.04216 R2 2.04167 -0.00002 0.00005 0.00005 0.00010 2.04177 R3 2.52319 0.00013 0.00094 -0.00178 -0.00084 2.52235 R4 2.06888 -0.00012 -0.00002 0.00049 0.00047 2.06935 R5 2.77427 0.00003 -0.00028 0.00037 0.00009 2.77435 R6 2.06921 -0.00028 -0.00016 0.00017 0.00002 2.06923 R7 2.52633 -0.00231 -0.00226 0.00225 -0.00001 2.52632 R8 2.04207 -0.00006 0.00006 0.00010 0.00016 2.04223 R9 2.04203 -0.00020 -0.00014 0.00006 -0.00008 2.04195 A1 1.97450 0.00001 -0.00010 -0.00097 -0.00107 1.97343 A2 2.16089 0.00001 0.00012 0.00039 0.00051 2.16139 A3 2.14778 -0.00002 -0.00002 0.00061 0.00058 2.14836 A4 2.10147 -0.00002 0.00010 -0.00059 -0.00062 2.10086 A5 2.18564 0.00012 0.00048 -0.00088 -0.00053 2.18511 A6 1.99605 -0.00010 -0.00059 0.00131 0.00059 1.99664 A7 1.99563 0.00008 -0.00027 0.00144 0.00103 1.99666 A8 2.18642 -0.00005 0.00039 -0.00142 -0.00118 2.18524 A9 2.10103 -0.00003 -0.00009 0.00037 0.00014 2.10117 A10 2.16154 -0.00010 0.00006 0.00001 0.00006 2.16160 A11 2.14757 -0.00006 -0.00027 0.00119 0.00091 2.14847 A12 1.97406 0.00016 0.00020 -0.00115 -0.00096 1.97310 D1 3.13601 0.00011 -0.00263 -0.00665 -0.00927 3.12674 D2 0.00132 -0.00001 -0.00224 0.02469 0.02245 0.02377 D3 0.00063 -0.00011 -0.00295 -0.01513 -0.01807 -0.01744 D4 -3.13406 -0.00023 -0.00256 0.01622 0.01365 -3.12041 D5 3.05172 -0.00019 0.00535 -0.09093 -0.08559 2.96613 D6 -0.10522 0.00012 0.00774 -0.06185 -0.05411 -0.15933 D7 -0.08334 -0.00030 0.00572 -0.06125 -0.05553 -0.13887 D8 3.04291 0.00000 0.00811 -0.03217 -0.02405 3.01885 D9 0.01243 -0.00036 -0.00233 -0.01782 -0.02015 -0.00773 D10 -3.13554 -0.00008 0.00067 -0.00875 -0.00808 3.13957 D11 3.13781 -0.00004 0.00019 0.01289 0.01308 -3.13229 D12 -0.01015 0.00024 0.00320 0.02196 0.02516 0.01501 Item Value Threshold Converged? Maximum Force 0.002307 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.071597 0.001800 NO RMS Displacement 0.029718 0.001200 NO Predicted change in Energy=-1.871730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560020 2.464568 -0.158119 2 1 0 1.209485 1.665305 0.169299 3 1 0 1.061496 3.187656 -0.785065 4 6 0 -0.730391 2.555684 0.170738 5 1 0 -1.333448 3.398873 -0.182099 6 6 0 -1.451078 1.615514 1.037965 7 1 0 -2.452581 1.947262 1.331117 8 6 0 -0.968915 0.449233 1.479018 9 1 0 0.013194 0.071851 1.232113 10 1 0 -1.529597 -0.216970 2.118866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080662 0.000000 3 H 1.080460 1.802849 0.000000 4 C 1.334769 2.134455 2.126924 0.000000 5 H 2.111569 3.097621 2.478697 1.095053 0.000000 6 C 2.489181 2.799225 3.479669 1.468125 2.163969 7 H 3.400175 3.852278 4.285503 2.163930 2.376859 8 C 3.013210 2.817733 4.092383 2.491109 3.404787 9 H 2.820790 2.258269 3.856965 2.801582 3.857787 10 H 4.091675 3.853095 5.170885 3.481601 4.290366 6 7 8 9 10 6 C 0.000000 7 H 1.094989 0.000000 8 C 1.336870 2.113582 0.000000 9 H 2.136512 3.099518 1.080702 0.000000 10 H 2.128969 2.481199 1.080554 1.802763 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505508 -0.510350 0.024274 2 1 0 1.120853 -1.516874 0.106616 3 1 0 2.584811 -0.470765 -0.006298 4 6 0 0.734337 0.577385 -0.036845 5 1 0 1.185535 1.572773 -0.105866 6 6 0 -0.732439 0.579426 0.026045 7 1 0 -1.179190 1.573288 0.134000 8 6 0 -1.507370 -0.508943 -0.020421 9 1 0 -1.126285 -1.515572 -0.117316 10 1 0 -2.585942 -0.467960 0.030549 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7053678 5.8560234 4.5725293 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6915451688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000016 0.000156 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469217788794E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531967 -0.000409714 -0.000830177 2 1 0.000029005 -0.000012427 0.000137386 3 1 -0.000096513 -0.000038448 -0.000079896 4 6 -0.000096212 0.001436486 0.001788074 5 1 -0.000255116 -0.000736768 -0.000669881 6 6 0.000951839 -0.001626396 0.001597715 7 1 0.000047303 -0.000361740 -0.000637322 8 6 -0.001005410 0.001370089 -0.001064404 9 1 -0.000122721 0.000075540 -0.000243827 10 1 0.000015857 0.000303379 0.000002331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788074 RMS 0.000781884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002357824 RMS 0.000516314 Search for a local minimum. Step number 18 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 9 8 10 12 11 13 14 15 16 17 18 DE= 1.40D-05 DEPred=-1.87D-05 R=-7.46D-01 Trust test=-7.46D-01 RLast= 1.28D-01 DXMaxT set to 6.31D-02 ITU= -1 1 0 -1 1 0 -1 -1 0 -1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00019 0.01830 0.02022 0.02460 0.03271 Eigenvalues --- 0.04347 0.04808 0.12526 0.15476 0.15950 Eigenvalues --- 0.16001 0.16010 0.16097 0.19949 0.21900 Eigenvalues --- 0.29138 0.35775 0.36904 0.37149 0.37216 Eigenvalues --- 0.37227 0.37246 0.79395 0.84376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-1.94297606D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37693 0.69047 -0.15883 0.09143 Iteration 1 RMS(Cart)= 0.10441029 RMS(Int)= 0.00636525 Iteration 2 RMS(Cart)= 0.01019626 RMS(Int)= 0.00004634 Iteration 3 RMS(Cart)= 0.00005744 RMS(Int)= 0.00002205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04216 0.00007 -0.00003 0.00016 0.00013 2.04228 R2 2.04177 -0.00002 -0.00008 0.00105 0.00097 2.04275 R3 2.52235 0.00067 0.00030 -0.00004 0.00026 2.52260 R4 2.06935 -0.00021 -0.00027 0.00335 0.00308 2.07243 R5 2.77435 0.00000 0.00005 -0.00108 -0.00102 2.77333 R6 2.06923 -0.00032 0.00006 0.00127 0.00133 2.07056 R7 2.52632 -0.00236 0.00089 0.00194 0.00283 2.52915 R8 2.04223 -0.00008 -0.00013 0.00060 0.00047 2.04270 R9 2.04195 -0.00019 0.00011 0.00036 0.00047 2.04242 A1 1.97343 0.00008 0.00069 -0.00705 -0.00639 1.96703 A2 2.16139 -0.00002 -0.00036 0.00331 0.00292 2.16431 A3 2.14836 -0.00006 -0.00034 0.00376 0.00340 2.15176 A4 2.10086 0.00010 0.00036 -0.00207 -0.00165 2.09921 A5 2.18511 0.00012 0.00013 -0.00232 -0.00214 2.18297 A6 1.99664 -0.00019 -0.00015 0.00344 0.00335 1.99999 A7 1.99666 -0.00008 -0.00052 0.00502 0.00450 2.00116 A8 2.18524 0.00007 0.00056 -0.00470 -0.00414 2.18111 A9 2.10117 0.00002 -0.00004 -0.00025 -0.00029 2.10089 A10 2.16160 -0.00011 -0.00007 0.00208 0.00198 2.16358 A11 2.14847 -0.00013 -0.00044 0.00436 0.00389 2.15237 A12 1.97310 0.00024 0.00051 -0.00640 -0.00591 1.96719 D1 3.12674 0.00035 0.00253 -0.02114 -0.01861 3.10813 D2 0.02377 -0.00054 -0.01653 0.01057 -0.00596 0.01781 D3 -0.01744 0.00036 0.00829 -0.01006 -0.00177 -0.01920 D4 -3.12041 -0.00054 -0.01077 0.02166 0.01088 -3.10953 D5 2.96613 0.00058 0.05081 -0.24862 -0.19780 2.76833 D6 -0.15933 0.00001 0.03043 -0.25359 -0.22318 -0.38251 D7 -0.13887 -0.00028 0.03275 -0.21848 -0.18570 -0.32458 D8 3.01885 -0.00085 0.01237 -0.22345 -0.21109 2.80777 D9 -0.00773 0.00012 0.01321 0.01363 0.02682 0.01910 D10 3.13957 0.00017 0.00458 0.00473 0.00929 -3.13433 D11 -3.13229 -0.00047 -0.00831 0.00834 0.00005 -3.13224 D12 0.01501 -0.00042 -0.01694 -0.00057 -0.01749 -0.00248 Item Value Threshold Converged? Maximum Force 0.002358 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.238772 0.001800 NO RMS Displacement 0.109453 0.001200 NO Predicted change in Energy=-5.338546D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569600 2.489605 -0.131526 2 1 0 1.254067 1.770576 0.295652 3 1 0 1.058237 3.184982 -0.799501 4 6 0 -0.736192 2.531560 0.142549 5 1 0 -1.369833 3.308312 -0.302278 6 6 0 -1.432345 1.633057 1.070916 7 1 0 -2.384010 2.018731 1.453184 8 6 0 -0.991761 0.426170 1.445798 9 1 0 -0.059392 -0.006908 1.111755 10 1 0 -1.530186 -0.217110 2.127285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080731 0.000000 3 H 1.080975 1.799515 0.000000 4 C 1.334905 2.136275 2.129412 0.000000 5 H 2.112070 3.099517 2.481525 1.096684 0.000000 6 C 2.487433 2.799420 3.479933 1.467583 2.167037 7 H 3.384795 3.825841 4.275956 2.167039 2.402753 8 C 3.030440 2.859022 4.105473 2.489265 3.391969 9 H 2.859013 2.355981 3.884605 2.800221 3.835027 10 H 4.103368 3.880443 5.180757 3.482066 4.284517 6 7 8 9 10 6 C 0.000000 7 H 1.095691 0.000000 8 C 1.338368 2.115340 0.000000 9 H 2.139195 3.102199 1.080951 0.000000 10 H 2.132746 2.486445 1.080803 1.799645 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512925 -0.504226 0.051895 2 1 0 1.145159 -1.496769 0.270034 3 1 0 2.589613 -0.468526 -0.037414 4 6 0 0.730897 0.569661 -0.079142 5 1 0 1.172441 1.555186 -0.270181 6 6 0 -0.728889 0.573360 0.071885 7 1 0 -1.162871 1.554367 0.295096 8 6 0 -1.515693 -0.502065 -0.053136 9 1 0 -1.149512 -1.497015 -0.263945 10 1 0 -2.590276 -0.467619 0.057402 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8445006 5.7918860 4.5745015 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6423642073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 -0.000388 0.000091 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468100128195E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000759853 0.000025659 0.000062268 2 1 -0.000460510 -0.000426692 0.000060448 3 1 -0.000657185 -0.000256476 -0.000259755 4 6 0.000615288 0.002999325 0.001516230 5 1 -0.000132458 -0.001763989 -0.000387399 6 6 0.000586360 -0.005271317 0.001120688 7 1 0.000693094 -0.000029566 -0.000647062 8 6 -0.000563344 0.003749441 -0.000186657 9 1 -0.000500679 0.000318077 -0.000933604 10 1 -0.000340419 0.000655538 -0.000345155 ------------------------------------------------------------------- Cartesian Forces: Max 0.005271317 RMS 0.001450090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005131871 RMS 0.001045473 Search for a local minimum. Step number 19 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 18 17 19 DE= -9.78D-05 DEPred=-5.34D-05 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 1.0607D-01 1.5683D+00 Trust test= 1.83D+00 RLast= 5.23D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 1 0 -1 1 0 -1 -1 0 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -14.28023 0.00000 0.01797 0.01930 0.02659 Eigenvalues --- 0.03852 0.04675 0.09304 0.12792 0.15903 Eigenvalues --- 0.16001 0.16002 0.16089 0.19808 0.21578 Eigenvalues --- 0.28158 0.30317 0.36488 0.36896 0.37164 Eigenvalues --- 0.37220 0.37230 0.40705 0.75001 RFO step: Lambda=-1.42802314D+01 EMin=-1.42802291D+01 I= 1 Eig= -1.43D+01 Dot1= 1.52D-03 I= 1 Stepn= 2.65D-01 RXN= 2.65D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.52D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.65D-01 in eigenvector direction(s). Step.Grad= -4.42D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07790285 RMS(Int)= 0.00163982 Iteration 2 RMS(Cart)= 0.00149846 RMS(Int)= 0.00042944 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00042944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04228 0.00002 0.00000 -0.00117 -0.00117 2.04111 R2 2.04275 -0.00030 0.00000 -0.01863 -0.01863 2.02412 R3 2.52260 -0.00030 0.00000 -0.02647 -0.02647 2.49613 R4 2.07243 -0.00102 0.00000 -0.05983 -0.05983 2.01261 R5 2.77333 -0.00021 0.00000 -0.01506 -0.01506 2.75827 R6 2.07056 -0.00084 0.00000 -0.03722 -0.03722 2.03333 R7 2.52915 -0.00513 0.00000 -0.18557 -0.18557 2.34358 R8 2.04270 -0.00027 0.00000 -0.01425 -0.01425 2.02845 R9 2.04242 -0.00044 0.00000 -0.01551 -0.01551 2.02691 A1 1.96703 0.00072 0.00000 0.04798 0.04787 2.01491 A2 2.16431 -0.00041 0.00000 -0.02859 -0.02870 2.13561 A3 2.15176 -0.00030 0.00000 -0.01908 -0.01919 2.13257 A4 2.09921 0.00076 0.00000 0.05264 0.05195 2.15115 A5 2.18297 -0.00033 0.00000 -0.03064 -0.03132 2.15164 A6 1.99999 -0.00038 0.00000 -0.01912 -0.01979 1.98021 A7 2.00116 -0.00033 0.00000 -0.02833 -0.02844 1.97272 A8 2.18111 -0.00018 0.00000 -0.00833 -0.00845 2.17266 A9 2.10089 0.00051 0.00000 0.03644 0.03631 2.13720 A10 2.16358 -0.00046 0.00000 -0.02486 -0.02504 2.13854 A11 2.15237 -0.00045 0.00000 -0.02657 -0.02676 2.12561 A12 1.96719 0.00092 0.00000 0.05177 0.05158 2.01877 D1 3.10813 0.00083 0.00000 0.04970 0.05037 -3.12468 D2 0.01781 -0.00032 0.00000 -0.02221 -0.02288 -0.00508 D3 -0.01920 0.00017 0.00000 0.02016 0.02083 0.00163 D4 -3.10953 -0.00098 0.00000 -0.05175 -0.05242 3.12124 D5 2.76833 0.00038 0.00000 0.03998 0.03897 2.80731 D6 -0.38251 0.00029 0.00000 0.01179 0.01132 -0.37120 D7 -0.32458 -0.00074 0.00000 -0.03023 -0.02975 -0.35433 D8 2.80777 -0.00083 0.00000 -0.05842 -0.05741 2.75035 D9 0.01910 -0.00065 0.00000 -0.01958 -0.01933 -0.00024 D10 -3.13433 0.00018 0.00000 0.01840 0.01864 -3.11569 D11 -3.13224 -0.00075 0.00000 -0.04960 -0.04984 3.10110 D12 -0.00248 0.00008 0.00000 -0.01163 -0.01187 -0.01435 Item Value Threshold Converged? Maximum Force 0.005132 0.000450 NO RMS Force 0.001045 0.000300 NO Maximum Displacement 0.209320 0.001800 NO RMS Displacement 0.078040 0.001200 NO Predicted change in Energy=-5.033807D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558692 2.461252 -0.098684 2 1 0 1.206959 1.724485 0.352494 3 1 0 1.031502 3.128089 -0.790835 4 6 0 -0.732810 2.526335 0.170671 5 1 0 -1.387644 3.236975 -0.277060 6 6 0 -1.406097 1.614624 1.090419 7 1 0 -2.349505 1.993246 1.443105 8 6 0 -0.974531 0.497773 1.413553 9 1 0 -0.051003 0.103859 1.033908 10 1 0 -1.517379 -0.147663 2.076261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080110 0.000000 3 H 1.071118 1.818816 0.000000 4 C 1.320896 2.106829 2.097475 0.000000 5 H 2.102805 3.068538 2.475498 1.065025 0.000000 6 C 2.447681 2.717474 3.430974 1.459613 2.121877 7 H 3.324719 3.729625 4.208274 2.125318 2.330452 8 C 2.914255 2.718376 3.975180 2.391286 3.245313 9 H 2.685479 2.161764 3.694249 2.660532 3.649885 10 H 3.980817 3.728047 5.044561 3.375958 4.124406 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 C 1.240169 2.031715 0.000000 9 H 2.030243 3.003388 1.073407 0.000000 10 H 2.022356 2.382607 1.072593 1.816597 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480165 -0.478539 0.054748 2 1 0 1.089646 -1.461715 0.272687 3 1 0 2.542410 -0.422759 -0.071027 4 6 0 0.700767 0.581096 -0.065581 5 1 0 1.068924 1.553813 -0.294843 6 6 0 -0.750944 0.527852 0.076432 7 1 0 -1.190097 1.490043 0.274156 8 6 0 -1.431977 -0.500345 -0.054044 9 1 0 -0.998341 -1.454180 -0.287203 10 1 0 -2.500605 -0.485582 0.036902 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9455821 6.1877245 4.8751259 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.8164054904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.002462 0.001219 -0.010373 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.638162939908E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015448062 0.000091583 -0.004564855 2 1 0.004033656 0.000856378 -0.000518799 3 1 0.005434009 0.002391528 -0.002568195 4 6 -0.006455587 0.003078483 -0.001453090 5 1 -0.006882035 0.012372554 -0.007838533 6 6 -0.057094858 0.136570518 -0.037876071 7 1 -0.013483573 0.007355555 0.005990924 8 6 0.050200645 -0.140842959 0.041292937 9 1 0.008351144 -0.010327297 0.001086989 10 1 0.000448537 -0.011546343 0.006448692 ------------------------------------------------------------------- Cartesian Forces: Max 0.140842959 RMS 0.040276591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.179790646 RMS 0.032536311 Search for a local minimum. Step number 20 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 ITU= 0 1 -1 1 0 -1 1 0 -1 -1 0 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95215. Iteration 1 RMS(Cart)= 0.07433240 RMS(Int)= 0.00142672 Iteration 2 RMS(Cart)= 0.00137012 RMS(Int)= 0.00001962 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00001958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04111 0.00162 0.00112 0.00000 0.00112 2.04223 R2 2.02412 0.00555 0.01773 0.00000 0.01773 2.04186 R3 2.49613 0.02576 0.02521 0.00000 0.02521 2.52134 R4 2.01261 0.01578 0.05696 0.00000 0.05696 2.06957 R5 2.75827 0.02775 0.01434 0.00000 0.01434 2.77261 R6 2.03333 0.01637 0.03544 0.00000 0.03544 2.06877 R7 2.34358 0.17979 0.17669 0.00000 0.17669 2.52027 R8 2.02845 0.01059 0.01357 0.00000 0.01357 2.04202 R9 2.02691 0.01071 0.01477 0.00000 0.01477 2.04168 A1 2.01491 -0.00473 -0.04558 0.00000 -0.04558 1.96933 A2 2.13561 0.00286 0.02733 0.00000 0.02733 2.16295 A3 2.13257 0.00188 0.01827 0.00000 0.01827 2.15085 A4 2.15115 -0.00690 -0.04946 0.00000 -0.04943 2.10172 A5 2.15164 0.00682 0.02982 0.00000 0.02986 2.18150 A6 1.98021 0.00011 0.01884 0.00000 0.01887 1.99908 A7 1.97272 -0.00492 0.02708 0.00000 0.02708 1.99980 A8 2.17266 0.00761 0.00804 0.00000 0.00805 2.18071 A9 2.13720 -0.00266 -0.03457 0.00000 -0.03457 2.10263 A10 2.13854 0.00567 0.02384 0.00000 0.02385 2.16239 A11 2.12561 0.00505 0.02548 0.00000 0.02549 2.15109 A12 2.01877 -0.01068 -0.04911 0.00000 -0.04910 1.96966 D1 -3.12468 -0.00145 -0.04796 0.00000 -0.04799 3.11051 D2 -0.00508 -0.00017 0.02179 0.00000 0.02182 0.01674 D3 0.00163 -0.00007 -0.01984 0.00000 -0.01987 -0.01824 D4 3.12124 0.00121 0.04991 0.00000 0.04994 -3.11201 D5 2.80731 -0.00155 -0.03711 0.00000 -0.03706 2.77024 D6 -0.37120 -0.00077 -0.01077 0.00000 -0.01075 -0.38195 D7 -0.35433 -0.00047 0.02833 0.00000 0.02831 -0.32602 D8 2.75035 0.00031 0.05467 0.00000 0.05462 2.80497 D9 -0.00024 0.00028 0.01841 0.00000 0.01840 0.01816 D10 -3.11569 -0.00100 -0.01775 0.00000 -0.01776 -3.13345 D11 3.10110 0.00111 0.04746 0.00000 0.04747 -3.13462 D12 -0.01435 -0.00016 0.01130 0.00000 0.01131 -0.00304 Item Value Threshold Converged? Maximum Force 0.179791 0.000450 NO RMS Force 0.032536 0.000300 NO Maximum Displacement 0.199401 0.001800 NO RMS Displacement 0.074307 0.001200 NO Predicted change in Energy=-1.504235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569085 2.488236 -0.129934 2 1 0 1.251837 1.768287 0.298361 3 1 0 1.056990 3.182289 -0.799058 4 6 0 -0.736032 2.531317 0.143921 5 1 0 -1.370772 3.304901 -0.301128 6 6 0 -1.431121 1.632201 1.071888 7 1 0 -2.382410 2.017563 1.452703 8 6 0 -0.990914 0.429602 1.444239 9 1 0 -0.058912 -0.001660 1.107995 10 1 0 -1.529566 -0.213760 2.124846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080701 0.000000 3 H 1.080503 1.800471 0.000000 4 C 1.334235 2.134874 2.127887 0.000000 5 H 2.111704 3.098168 2.481330 1.095169 0.000000 6 C 2.485557 2.795554 3.477629 1.467202 2.164888 7 H 3.381951 3.821308 4.272761 2.165044 2.399286 8 C 3.024830 2.852200 4.099217 2.484552 3.384959 9 H 2.850690 2.346546 3.875515 2.793546 3.826218 10 H 4.097457 3.873081 5.174228 3.476954 4.276861 6 7 8 9 10 6 C 0.000000 7 H 1.094748 0.000000 8 C 1.333669 2.111387 0.000000 9 H 2.133955 3.097535 1.080590 0.000000 10 H 2.127436 2.481516 1.080410 1.800499 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511343 -0.503013 0.052035 2 1 0 1.142456 -1.495116 0.270134 3 1 0 2.587382 -0.466366 -0.038992 4 6 0 0.729468 0.570213 -0.078495 5 1 0 1.167503 1.555241 -0.271476 6 6 0 -0.729982 0.571254 0.072122 7 1 0 -1.164173 1.551403 0.294073 8 6 0 -1.511656 -0.502039 -0.053181 9 1 0 -1.142239 -1.495169 -0.265074 10 1 0 -2.585966 -0.468488 0.056446 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8935912 5.8102344 4.5883267 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6963684644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 0.000056 -0.000484 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.002353 -0.001163 0.009889 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467736655742E-01 A.U. after 8 cycles NFock= 7 Conv=0.95D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001414349 0.000020942 -0.000143815 2 1 -0.000259197 -0.000353662 0.000032429 3 1 -0.000370503 -0.000130303 -0.000360600 4 6 0.000270323 0.002920493 0.001379782 5 1 -0.000408307 -0.001092946 -0.000714928 6 6 -0.001421789 -0.000134025 -0.000405989 7 1 0.000062112 0.000295215 -0.000333247 8 6 0.001143572 -0.001500955 0.001404827 9 1 -0.000138464 -0.000148510 -0.000814230 10 1 -0.000292096 0.000123751 -0.000044230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920493 RMS 0.000887410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001763658 RMS 0.000546708 Search for a local minimum. Step number 21 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 21 ITU= 0 0 1 -1 1 0 -1 1 0 -1 -1 0 -1 0 -1 0 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03335 0.00000 0.00521 0.01927 0.03224 Eigenvalues --- 0.04567 0.06661 0.13068 0.14584 0.15968 Eigenvalues --- 0.16001 0.16074 0.16140 0.21706 0.22839 Eigenvalues --- 0.29017 0.34212 0.36874 0.37043 0.37154 Eigenvalues --- 0.37220 0.37230 0.72849 1.11994 RFO step: Lambda=-3.33874005D-02 EMin=-3.33463418D-02 I= 1 Eig= -3.33D-02 Dot1= 3.10D-04 I= 1 Stepn= 2.65D-01 RXN= 2.65D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.10D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.65D-01 in eigenvector direction(s). Step.Grad= -1.24D-04. Quartic linear search produced a step of -0.00692. Iteration 1 RMS(Cart)= 0.04385718 RMS(Int)= 0.00204209 Iteration 2 RMS(Cart)= 0.00242035 RMS(Int)= 0.00095384 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00095383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04223 0.00008 0.00000 0.00256 0.00256 2.04479 R2 2.04186 -0.00003 0.00001 -0.00043 -0.00043 2.04143 R3 2.52134 0.00088 0.00001 0.02122 0.02123 2.54257 R4 2.06957 -0.00024 0.00002 -0.00582 -0.00580 2.06377 R5 2.77261 0.00102 0.00000 0.00202 0.00203 2.77464 R6 2.06877 -0.00007 0.00001 -0.00353 -0.00352 2.06525 R7 2.52027 0.00176 0.00006 0.00767 0.00773 2.52800 R8 2.04202 0.00019 0.00000 0.00220 0.00221 2.04423 R9 2.04168 0.00004 0.00001 -0.00122 -0.00122 2.04046 A1 1.96933 0.00046 -0.00002 0.00995 0.00972 1.97905 A2 2.16295 -0.00027 0.00001 -0.00549 -0.00569 2.15725 A3 2.15085 -0.00019 0.00001 -0.00486 -0.00507 2.14578 A4 2.10172 0.00041 -0.00002 0.01287 0.01118 2.11290 A5 2.18150 -0.00003 0.00001 0.00536 0.00374 2.18524 A6 1.99908 -0.00034 0.00001 -0.01404 -0.01565 1.98342 A7 1.99980 -0.00052 0.00001 -0.01756 -0.02004 1.97976 A8 2.18071 0.00014 0.00000 0.00938 0.00687 2.18758 A9 2.10263 0.00037 -0.00001 0.00696 0.00434 2.10697 A10 2.16239 -0.00020 0.00001 -0.00233 -0.00242 2.15997 A11 2.15109 -0.00019 0.00001 -0.00703 -0.00712 2.14397 A12 1.96966 0.00040 -0.00002 0.00915 0.00903 1.97870 D1 3.11051 0.00073 -0.00002 0.01208 0.01241 3.12292 D2 0.01674 -0.00032 0.00001 -0.10024 -0.10057 -0.08383 D3 -0.01824 0.00016 -0.00001 0.05300 0.05333 0.03510 D4 -3.11201 -0.00088 0.00002 -0.05932 -0.05965 3.11153 D5 2.77024 0.00029 -0.00001 0.09980 0.09888 2.86912 D6 -0.38195 0.00024 0.00000 -0.03328 -0.03320 -0.41515 D7 -0.32602 -0.00072 0.00001 -0.00730 -0.00738 -0.33340 D8 2.80497 -0.00077 0.00002 -0.14038 -0.13946 2.66552 D9 0.01816 -0.00061 0.00001 0.07072 0.07104 0.08920 D10 -3.13345 0.00013 -0.00001 0.04282 0.04313 -3.09032 D11 -3.13462 -0.00067 0.00002 -0.06983 -0.07013 3.07844 D12 -0.00304 0.00007 0.00000 -0.09773 -0.09804 -0.10108 Item Value Threshold Converged? Maximum Force 0.001764 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.100958 0.001800 NO RMS Displacement 0.043572 0.001200 NO Predicted change in Energy=-1.480078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583651 2.495196 -0.136955 2 1 0 1.284117 1.815057 0.329528 3 1 0 1.043987 3.160861 -0.852483 4 6 0 -0.722419 2.552827 0.181079 5 1 0 -1.389565 3.268200 -0.304556 6 6 0 -1.406150 1.651982 1.117464 7 1 0 -2.381643 2.022129 1.442736 8 6 0 -1.001080 0.418450 1.439825 9 1 0 -0.072133 -0.017771 1.097820 10 1 0 -1.560582 -0.227957 2.099376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082058 0.000000 3 H 1.080278 1.807208 0.000000 4 C 1.345468 2.143019 2.134981 0.000000 5 H 2.125842 3.108418 2.496782 1.092100 0.000000 6 C 2.498776 2.808020 3.487202 1.468274 2.152807 7 H 3.392960 3.836653 4.277812 2.150917 2.364306 8 C 3.051307 2.899206 4.117984 2.493524 3.363757 9 H 2.875713 2.406023 3.892699 2.805577 3.807873 10 H 4.124860 3.924103 5.194356 3.480681 4.246322 6 7 8 9 10 6 C 0.000000 7 H 1.092885 0.000000 8 C 1.337759 2.116070 0.000000 9 H 2.137303 3.100645 1.081757 0.000000 10 H 2.126540 2.483587 1.079765 1.806315 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528455 -0.499799 0.044679 2 1 0 1.179278 -1.481115 0.337841 3 1 0 2.596615 -0.453105 -0.109765 4 6 0 0.726205 0.575156 -0.060913 5 1 0 1.126236 1.551165 -0.343869 6 6 0 -0.732843 0.561816 0.102884 7 1 0 -1.163148 1.556092 0.246585 8 6 0 -1.520807 -0.505845 -0.066863 9 1 0 -1.148905 -1.501375 -0.268871 10 1 0 -2.596132 -0.459629 0.019356 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8743461 5.7330985 4.5485481 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5678517082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000180 -0.000620 -0.002183 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.475974203954E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012135307 0.003187222 0.006886396 2 1 -0.001364288 -0.000176376 -0.001260204 3 1 -0.000506665 -0.000634707 -0.000004326 4 6 0.014119381 -0.004879920 -0.005038234 5 1 0.000961098 0.001901770 -0.000057762 6 6 -0.002610825 -0.006019816 -0.006604565 7 1 0.000639570 0.001103987 0.004424975 8 6 0.001983567 0.005769676 0.002322464 9 1 -0.000803080 0.000275762 -0.000195205 10 1 -0.000283452 -0.000527599 -0.000473541 ------------------------------------------------------------------- Cartesian Forces: Max 0.014119381 RMS 0.004523743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015026765 RMS 0.003028836 Search for a local minimum. Step number 22 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 22 21 ITU= 0 0 0 1 -1 1 0 -1 1 0 -1 -1 0 -1 0 -1 0 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86447. Iteration 1 RMS(Cart)= 0.03749638 RMS(Int)= 0.00135580 Iteration 2 RMS(Cart)= 0.00180172 RMS(Int)= 0.00011156 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00011156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04479 -0.00132 -0.00222 0.00000 -0.00222 2.04258 R2 2.04143 -0.00060 0.00037 0.00000 0.00037 2.04180 R3 2.54257 -0.01503 -0.01835 0.00000 -0.01835 2.52421 R4 2.06377 0.00068 0.00501 0.00000 0.00501 2.06878 R5 2.77464 -0.00020 -0.00175 0.00000 -0.00175 2.77288 R6 2.06525 0.00112 0.00304 0.00000 0.00304 2.06830 R7 2.52800 -0.00442 -0.00668 0.00000 -0.00668 2.52132 R8 2.04423 -0.00074 -0.00191 0.00000 -0.00191 2.04232 R9 2.04046 0.00017 0.00105 0.00000 0.00105 2.04151 A1 1.97905 0.00037 -0.00841 0.00000 -0.00838 1.97067 A2 2.15725 -0.00035 0.00492 0.00000 0.00495 2.16220 A3 2.14578 0.00004 0.00438 0.00000 0.00441 2.15018 A4 2.11290 -0.00080 -0.00967 0.00000 -0.00948 2.10343 A5 2.18524 -0.00133 -0.00323 0.00000 -0.00304 2.18220 A6 1.98342 0.00222 0.01353 0.00000 0.01373 1.99715 A7 1.97976 0.00244 0.01732 0.00000 0.01762 1.99738 A8 2.18758 -0.00193 -0.00594 0.00000 -0.00564 2.18194 A9 2.10697 -0.00009 -0.00376 0.00000 -0.00346 2.10352 A10 2.15997 -0.00037 0.00209 0.00000 0.00210 2.16207 A11 2.14397 0.00043 0.00616 0.00000 0.00617 2.15014 A12 1.97870 -0.00004 -0.00781 0.00000 -0.00780 1.97090 D1 3.12292 0.00013 -0.01073 0.00000 -0.01077 3.11215 D2 -0.08383 0.00202 0.08694 0.00000 0.08699 0.00316 D3 0.03510 -0.00138 -0.04611 0.00000 -0.04615 -0.01105 D4 3.11153 0.00051 0.05156 0.00000 0.05161 -3.12005 D5 2.86912 -0.00272 -0.08548 0.00000 -0.08539 2.78374 D6 -0.41515 0.00062 0.02870 0.00000 0.02869 -0.38646 D7 -0.33340 -0.00104 0.00638 0.00000 0.00638 -0.32701 D8 2.66552 0.00230 0.12056 0.00000 0.12046 2.78598 D9 0.08920 -0.00224 -0.06141 0.00000 -0.06146 0.02774 D10 -3.09032 -0.00126 -0.03728 0.00000 -0.03733 -3.12765 D11 3.07844 0.00150 0.06063 0.00000 0.06067 3.13911 D12 -0.10108 0.00248 0.08476 0.00000 0.08480 -0.01628 Item Value Threshold Converged? Maximum Force 0.015027 0.000450 NO RMS Force 0.003029 0.000300 NO Maximum Displacement 0.086804 0.001800 NO RMS Displacement 0.037638 0.001200 NO Predicted change in Energy=-1.466600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571187 2.489375 -0.131009 2 1 0 1.256288 1.774568 0.302581 3 1 0 1.055395 3.179745 -0.806548 4 6 0 -0.734129 2.534249 0.148962 5 1 0 -1.373370 3.300171 -0.301836 6 6 0 -1.427686 1.634899 1.078078 7 1 0 -2.382470 2.018122 1.451507 8 6 0 -0.992334 0.427888 1.443787 9 1 0 -0.060780 -0.004147 1.106786 10 1 0 -1.533917 -0.215894 2.121525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080885 0.000000 3 H 1.080473 1.801401 0.000000 4 C 1.335757 2.135994 2.128864 0.000000 5 H 2.113734 3.099658 2.483573 1.094753 0.000000 6 C 2.487471 2.797252 3.479088 1.467347 2.163387 7 H 3.383863 3.823599 4.274002 2.163340 2.395025 8 C 3.028912 2.858706 4.102428 2.485960 3.382661 9 H 2.854674 2.354833 3.878641 2.795402 3.824346 10 H 4.101689 3.880173 5.177694 3.477636 4.273309 6 7 8 9 10 6 C 0.000000 7 H 1.094496 0.000000 8 C 1.334223 2.112199 0.000000 9 H 2.134415 3.098169 1.080748 0.000000 10 H 2.127323 2.481894 1.080322 1.801296 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513890 -0.502589 0.051058 2 1 0 1.147358 -1.493479 0.279320 3 1 0 2.589083 -0.464416 -0.048558 4 6 0 0.729067 0.570786 -0.076089 5 1 0 1.162247 1.555001 -0.281423 6 6 0 -0.730347 0.569922 0.076283 7 1 0 -1.164181 1.552278 0.287676 8 6 0 -1.513163 -0.502506 -0.055047 9 1 0 -1.143549 -1.496012 -0.265637 10 1 0 -2.587645 -0.467057 0.051387 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8950306 5.7983791 4.5819681 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6771019128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000081 -0.000279 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000158 0.000539 0.001904 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467526803798E-01 A.U. after 9 cycles NFock= 8 Conv=0.29D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000517810 0.000410019 0.000800607 2 1 -0.000410067 -0.000315322 -0.000143433 3 1 -0.000393673 -0.000202053 -0.000313737 4 6 0.002191278 0.001881369 0.000523348 5 1 -0.000199955 -0.000706661 -0.000594463 6 6 -0.001573574 -0.000954703 -0.001215551 7 1 0.000188598 0.000406861 0.000295068 8 6 0.001234542 -0.000469752 0.001480400 9 1 -0.000231391 -0.000085601 -0.000731351 10 1 -0.000287947 0.000035843 -0.000100890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191278 RMS 0.000835609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001359810 RMS 0.000453732 Search for a local minimum. Step number 23 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 22 21 23 ITU= 0 0 0 0 1 -1 1 0 -1 1 0 -1 -1 0 -1 0 -1 0 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.07655 0.00000 0.00000 0.01866 0.02848 Eigenvalues --- 0.03656 0.05137 0.06586 0.10427 0.14141 Eigenvalues --- 0.16001 0.16009 0.16064 0.16627 0.21722 Eigenvalues --- 0.24099 0.28929 0.32135 0.36902 0.37001 Eigenvalues --- 0.37200 0.37231 0.37235 0.80029 RFO step: Lambda=-7.65682734D-02 EMin=-7.65451098D-02 I= 1 Eig= -7.65D-02 Dot1= 3.53D-04 I= 1 Stepn= 2.65D-01 RXN= 2.65D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.53D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.65D-01 in eigenvector direction(s). Step.Grad= -5.45D-05. Quartic linear search produced a step of -0.00095. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.10112228 RMS(Int)= 0.00304980 Iteration 2 RMS(Cart)= 0.00363641 RMS(Int)= 0.00039626 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00039623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04258 -0.00011 0.00000 -0.01958 -0.01958 2.02300 R2 2.04180 -0.00011 0.00000 -0.01361 -0.01361 2.02819 R3 2.52421 -0.00136 0.00000 -0.16052 -0.16053 2.36369 R4 2.06878 -0.00013 0.00000 -0.01197 -0.01197 2.05681 R5 2.77288 0.00080 0.00000 0.01645 0.01645 2.78933 R6 2.06830 0.00008 0.00000 0.00827 0.00827 2.07657 R7 2.52132 0.00088 0.00000 0.09385 0.09385 2.61516 R8 2.04232 0.00006 0.00000 -0.01679 -0.01679 2.02553 R9 2.04151 0.00006 0.00000 0.00913 0.00913 2.05065 A1 1.97067 0.00045 0.00000 0.02063 0.02059 1.99126 A2 2.16220 -0.00028 0.00000 -0.01778 -0.01782 2.14438 A3 2.15018 -0.00016 0.00000 -0.00260 -0.00264 2.14755 A4 2.10343 0.00026 0.00000 -0.00359 -0.00392 2.09951 A5 2.18220 -0.00026 0.00000 -0.05933 -0.05967 2.12253 A6 1.99715 0.00002 0.00000 0.06420 0.06385 2.06100 A7 1.99738 -0.00011 0.00000 0.03740 0.03698 2.03436 A8 2.18194 -0.00019 0.00000 -0.05099 -0.05140 2.13053 A9 2.10352 0.00031 0.00000 0.01230 0.01191 2.11542 A10 2.16207 -0.00023 0.00000 -0.01588 -0.01685 2.14522 A11 2.15014 -0.00011 0.00000 0.01714 0.01616 2.16631 A12 1.97090 0.00035 0.00000 -0.00218 -0.00316 1.96774 D1 3.11215 0.00065 0.00000 0.03647 0.03607 -3.13497 D2 0.00316 -0.00001 0.00001 -0.01557 -0.01516 -0.01200 D3 -0.01105 -0.00004 -0.00001 0.01849 0.01809 0.00704 D4 -3.12005 -0.00070 0.00001 -0.03355 -0.03314 3.13000 D5 2.78374 -0.00014 -0.00001 0.03546 0.03599 2.81973 D6 -0.38646 0.00029 0.00000 -0.01609 -0.01582 -0.40227 D7 -0.32701 -0.00077 0.00000 -0.01282 -0.01308 -0.34009 D8 2.78598 -0.00034 0.00002 -0.06436 -0.06489 2.72109 D9 0.02774 -0.00083 -0.00001 0.05098 0.05079 0.07853 D10 -3.12765 -0.00005 -0.00001 -0.03724 -0.03735 3.11819 D11 3.13911 -0.00038 0.00001 -0.00321 -0.00309 3.13602 D12 -0.01628 0.00039 0.00001 -0.09142 -0.09123 -0.10751 Item Value Threshold Converged? Maximum Force 0.001360 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.284166 0.001800 NO RMS Displacement 0.101233 0.001200 NO Predicted change in Energy=-3.041684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496268 2.456808 -0.085959 2 1 0 1.105914 1.717040 0.390587 3 1 0 1.027862 3.085080 -0.774864 4 6 0 -0.727744 2.577020 0.141789 5 1 0 -1.309290 3.340591 -0.371450 6 6 0 -1.430329 1.685655 1.085489 7 1 0 -2.399888 2.037515 1.464524 8 6 0 -0.948673 0.428491 1.405933 9 1 0 -0.009718 0.055803 1.047660 10 1 0 -1.426217 -0.245028 2.110125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070523 0.000000 3 H 1.073270 1.798861 0.000000 4 C 1.250810 2.040530 2.044634 0.000000 5 H 2.030424 3.008293 2.385437 1.088417 0.000000 6 C 2.383011 2.629905 3.385558 1.476051 2.208197 7 H 3.311725 3.680583 4.226313 2.199263 2.501641 8 C 2.903044 2.629185 3.964849 2.502608 3.430665 9 H 2.702950 2.106203 3.684384 2.773571 3.806914 10 H 3.977266 3.635685 5.043340 3.510864 4.362172 6 7 8 9 10 6 C 0.000000 7 H 1.098871 0.000000 8 C 1.383885 2.167583 0.000000 9 H 2.162402 3.132710 1.071864 0.000000 10 H 2.185734 2.564145 1.085155 1.796051 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403837 -0.532620 0.060245 2 1 0 0.917786 -1.454247 0.305966 3 1 0 2.466858 -0.616814 -0.061436 4 6 0 0.785461 0.546505 -0.072514 5 1 0 1.321383 1.458395 -0.329216 6 6 0 -0.679824 0.623378 0.087979 7 1 0 -1.102897 1.621780 0.266081 8 6 0 -1.495706 -0.482729 -0.073272 9 1 0 -1.112825 -1.467596 -0.253077 10 1 0 -2.572915 -0.468722 0.057061 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4267996 6.1675589 4.7917883 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.2516990786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.004698 0.002778 0.019928 Ang= 2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.632816998356E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.133271199 -0.008174832 -0.027730005 2 1 0.012185724 -0.005652707 0.002274958 3 1 0.008828597 0.003153558 -0.004874237 4 6 -0.135130502 0.006796565 0.029525813 5 1 -0.010676150 0.002511975 0.001782593 6 6 0.006543126 -0.051752828 0.009610573 7 1 0.006809127 -0.001933632 -0.000458909 8 6 -0.021586132 0.051621096 -0.002038676 9 1 0.001233035 -0.001220983 -0.003237644 10 1 -0.001478024 0.004651789 -0.004854466 ------------------------------------------------------------------- Cartesian Forces: Max 0.135130502 RMS 0.038408129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.157528253 RMS 0.029925157 Search for a local minimum. Step number 24 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 22 21 24 23 ITU= 0 0 0 0 0 1 -1 1 0 -1 1 0 -1 -1 0 -1 0 -1 0 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98847. Iteration 1 RMS(Cart)= 0.09861909 RMS(Int)= 0.00284041 Iteration 2 RMS(Cart)= 0.00384452 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02300 0.01186 0.01936 0.00000 0.01936 2.04235 R2 2.02819 0.00935 0.01345 0.00000 0.01345 2.04164 R3 2.36369 0.15753 0.15868 0.00000 0.15868 2.52236 R4 2.05681 0.00663 0.01184 0.00000 0.01184 2.06865 R5 2.78933 0.00259 -0.01626 0.00000 -0.01626 2.77307 R6 2.07657 -0.00679 -0.00817 0.00000 -0.00817 2.06839 R7 2.61516 -0.05995 -0.09277 0.00000 -0.09277 2.52240 R8 2.02553 0.00259 0.01660 0.00000 0.01660 2.04212 R9 2.05065 -0.00539 -0.00903 0.00000 -0.00903 2.04162 A1 1.99126 -0.00784 -0.02035 0.00000 -0.02035 1.97091 A2 2.14438 0.00569 0.01762 0.00000 0.01762 2.16199 A3 2.14755 0.00215 0.00261 0.00000 0.00261 2.15015 A4 2.09951 0.00139 0.00387 0.00000 0.00388 2.10339 A5 2.12253 0.01551 0.05898 0.00000 0.05898 2.18151 A6 2.06100 -0.01688 -0.06311 0.00000 -0.06311 1.99789 A7 2.03436 -0.00337 -0.03656 0.00000 -0.03655 1.99781 A8 2.13053 0.00828 0.05081 0.00000 0.05081 2.18135 A9 2.11542 -0.00480 -0.01177 0.00000 -0.01177 2.10366 A10 2.14522 0.00145 0.01666 0.00000 0.01667 2.16189 A11 2.16631 -0.00410 -0.01598 0.00000 -0.01597 2.15034 A12 1.96774 0.00295 0.00312 0.00000 0.00313 1.97087 D1 -3.13497 -0.00104 -0.03565 0.00000 -0.03565 3.11257 D2 -0.01200 0.00019 0.01499 0.00000 0.01498 0.00298 D3 0.00704 -0.00046 -0.01788 0.00000 -0.01787 -0.01084 D4 3.13000 0.00078 0.03276 0.00000 0.03275 -3.12043 D5 2.81973 -0.00191 -0.03558 0.00000 -0.03559 2.78414 D6 -0.40227 -0.00069 0.01564 0.00000 0.01563 -0.38664 D7 -0.34009 -0.00052 0.01293 0.00000 0.01293 -0.32716 D8 2.72109 0.00070 0.06415 0.00000 0.06415 2.78524 D9 0.07853 -0.00271 -0.05020 0.00000 -0.05020 0.02833 D10 3.11819 0.00137 0.03692 0.00000 0.03692 -3.12808 D11 3.13602 -0.00132 0.00305 0.00000 0.00305 3.13907 D12 -0.10751 0.00276 0.09018 0.00000 0.09017 -0.01733 Item Value Threshold Converged? Maximum Force 0.157528 0.000450 NO RMS Force 0.029925 0.000300 NO Maximum Displacement 0.280966 0.001800 NO RMS Displacement 0.100068 0.001200 NO Predicted change in Energy=-8.214898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570335 2.488985 -0.130484 2 1 0 1.254595 1.773854 0.303603 3 1 0 1.055099 3.178674 -0.806187 4 6 0 -0.734079 2.534765 0.148872 5 1 0 -1.372678 3.300689 -0.302656 6 6 0 -1.427728 1.635487 1.078147 7 1 0 -2.382692 2.018334 1.451649 8 6 0 -0.991826 0.427891 1.443359 9 1 0 -0.060170 -0.003457 1.106090 10 1 0 -1.532672 -0.216246 2.121438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080765 0.000000 3 H 1.080390 1.801374 0.000000 4 C 1.334778 2.134889 2.127890 0.000000 5 H 2.112772 3.098602 2.482445 1.094680 0.000000 6 C 2.486263 2.795339 3.478012 1.467447 2.163918 7 H 3.383050 3.821994 4.273479 2.163760 2.396278 8 C 3.027447 2.856058 4.100874 2.486172 3.383280 9 H 2.852879 2.351899 3.876414 2.795173 3.824215 10 H 4.100252 3.877355 5.176198 3.478050 4.274419 6 7 8 9 10 6 C 0.000000 7 H 1.094546 0.000000 8 C 1.334796 2.112838 0.000000 9 H 2.134745 3.098574 1.080646 0.000000 10 H 2.128001 2.482841 1.080378 1.801242 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512630 -0.502961 0.051158 2 1 0 1.144712 -1.493163 0.279610 3 1 0 2.587762 -0.466152 -0.048723 4 6 0 0.729711 0.570580 -0.076041 5 1 0 1.164085 1.554064 -0.281965 6 6 0 -0.729794 0.570538 0.076423 7 1 0 -1.163556 1.553059 0.287452 8 6 0 -1.512947 -0.502314 -0.055259 9 1 0 -1.143136 -1.495704 -0.265525 10 1 0 -2.587466 -0.467161 0.051468 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8881544 5.8025862 4.5843354 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6831415813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 0.000030 0.000216 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.004652 -0.002747 -0.019713 Ang= -2.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467506596352E-01 A.U. after 7 cycles NFock= 6 Conv=0.93D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000683939 0.000407751 0.000506615 2 1 -0.000275304 -0.000363185 -0.000122974 3 1 -0.000297530 -0.000159695 -0.000362423 4 6 0.000943184 0.001821829 0.000833197 5 1 -0.000314162 -0.000682732 -0.000558060 6 6 -0.001451545 -0.001618867 -0.001048345 7 1 0.000268387 0.000376633 0.000286594 8 6 0.000958095 0.000224828 0.001385136 9 1 -0.000217801 -0.000098108 -0.000759177 10 1 -0.000297264 0.000091547 -0.000160561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821829 RMS 0.000750640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850951 RMS 0.000348293 Search for a local minimum. Step number 25 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 22 21 24 23 25 ITU= 0 0 0 0 0 0 1 -1 1 0 -1 1 0 -1 -1 0 -1 0 -1 0 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00116 0.00000 0.00011 0.02106 0.02478 Eigenvalues --- 0.03309 0.04973 0.08962 0.12583 0.15862 Eigenvalues --- 0.16003 0.16021 0.16090 0.20286 0.21754 Eigenvalues --- 0.28792 0.32475 0.36708 0.36992 0.37153 Eigenvalues --- 0.37222 0.37232 0.74371 0.78293 RFO step: Lambda=-1.54019652D-03 EMin=-1.16352497D-03 Quartic linear search produced a step of -0.00814. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.08665044 RMS(Int)= 0.02080888 Iteration 2 RMS(Cart)= 0.01650632 RMS(Int)= 0.00730235 Iteration 3 RMS(Cart)= 0.00045560 RMS(Int)= 0.00728971 Iteration 4 RMS(Cart)= 0.00000500 RMS(Int)= 0.00728971 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00728971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04235 0.00002 0.00000 0.00200 0.00200 2.04435 R2 2.04164 -0.00001 0.00000 0.00255 0.00255 2.04419 R3 2.52236 0.00011 0.00002 -0.01967 -0.01966 2.50271 R4 2.06865 -0.00006 0.00000 0.01192 0.01193 2.08057 R5 2.77307 0.00079 0.00000 0.01030 0.01030 2.78337 R6 2.06839 0.00000 0.00000 0.00678 0.00677 2.07517 R7 2.52240 0.00007 -0.00001 0.00484 0.00483 2.52723 R8 2.04212 0.00009 0.00000 0.01354 0.01355 2.05567 R9 2.04162 -0.00001 0.00000 -0.00106 -0.00106 2.04056 A1 1.97091 0.00037 0.00000 0.00878 0.00872 1.97963 A2 2.16199 -0.00022 0.00000 -0.00214 -0.00220 2.15979 A3 2.15015 -0.00013 0.00000 -0.00695 -0.00702 2.14314 A4 2.10339 0.00028 0.00000 0.02054 0.01467 2.11806 A5 2.18151 -0.00010 0.00001 0.03461 0.02914 2.21065 A6 1.99789 -0.00016 -0.00001 -0.04995 -0.05526 1.94263 A7 1.99781 -0.00014 0.00000 -0.04052 -0.04172 1.95609 A8 2.18135 -0.00010 0.00000 0.02344 0.02221 2.20356 A9 2.10366 0.00026 0.00000 0.01944 0.01815 2.12181 A10 2.16189 -0.00021 0.00000 0.00135 -0.02098 2.14091 A11 2.15034 -0.00016 0.00000 -0.01240 -0.03479 2.11555 A12 1.97087 0.00038 0.00000 0.01583 -0.00816 1.96272 D1 3.11257 0.00063 0.00000 0.07097 0.07238 -3.09823 D2 0.00298 0.00000 0.00000 -0.13772 -0.13913 -0.13615 D3 -0.01084 -0.00005 0.00000 0.09325 0.09466 0.08383 D4 -3.12043 -0.00068 0.00000 -0.11544 -0.11685 3.04590 D5 2.78414 -0.00016 0.00000 -0.01150 -0.01270 2.77144 D6 -0.38664 0.00028 0.00000 0.08201 0.07933 -0.30731 D7 -0.32716 -0.00077 0.00000 -0.21007 -0.20739 -0.53455 D8 2.78524 -0.00033 0.00001 -0.11657 -0.11536 2.66988 D9 0.02833 -0.00085 0.00000 -0.21255 -0.20952 -0.18119 D10 -3.12808 -0.00003 0.00000 0.21494 0.21060 -2.91747 D11 3.13907 -0.00039 0.00000 -0.11466 -0.11032 3.02875 D12 -0.01733 0.00042 0.00001 0.31283 0.30980 0.29247 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.196911 0.001800 NO RMS Displacement 0.092931 0.001200 NO Predicted change in Energy=-6.654029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585701 2.516968 -0.127720 2 1 0 1.307913 1.869357 0.351192 3 1 0 1.020148 3.166965 -0.875327 4 6 0 -0.698835 2.550594 0.192913 5 1 0 -1.407620 3.196488 -0.348036 6 6 0 -1.400656 1.636035 1.109675 7 1 0 -2.331682 2.072366 1.495290 8 6 0 -0.966770 0.438761 1.518078 9 1 0 -0.104942 -0.055761 1.075316 10 1 0 -1.625071 -0.252798 2.022452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081826 0.000000 3 H 1.081738 1.808575 0.000000 4 C 1.324375 2.125129 2.115645 0.000000 5 H 2.117455 3.102308 2.484545 1.100991 0.000000 6 C 2.500561 2.822425 3.484863 1.472897 2.135412 7 H 3.367931 3.820579 4.248852 2.142681 2.348488 8 C 3.072094 2.929575 4.137551 2.507527 3.358838 9 H 2.922879 2.495314 3.931514 2.815037 3.781538 10 H 4.145160 3.987360 5.204717 3.473346 4.190951 6 7 8 9 10 6 C 0.000000 7 H 1.098131 0.000000 8 C 1.337354 2.128889 0.000000 9 H 2.131251 3.108645 1.087813 0.000000 10 H 2.109790 2.486681 1.079818 1.801855 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536335 -0.490260 0.047237 2 1 0 1.206223 -1.473148 0.355952 3 1 0 2.599914 -0.433529 -0.141807 4 6 0 0.733549 0.558557 -0.050158 5 1 0 1.103589 1.532042 -0.407341 6 6 0 -0.733885 0.557617 0.076566 7 1 0 -1.127178 1.551947 0.326604 8 6 0 -1.535043 -0.509167 -0.016352 9 1 0 -1.183658 -1.479012 -0.361703 10 1 0 -2.604621 -0.398776 -0.115465 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3315350 5.6623177 4.5304348 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5707030533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000410 -0.001345 -0.001011 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.517923461275E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012206787 0.002459045 0.001193300 2 1 0.000043338 -0.000228760 -0.000495594 3 1 0.000804096 -0.000005796 0.000564766 4 6 -0.018518495 -0.010151028 -0.006975152 5 1 0.003673112 0.003354388 0.002425261 6 6 0.007427669 0.008747204 0.012216881 7 1 -0.000148390 -0.003655517 0.000127819 8 6 -0.012723077 -0.006378243 -0.027587243 9 1 0.002567842 0.004193091 0.008270160 10 1 0.004667118 0.001665615 0.010259804 ------------------------------------------------------------------- Cartesian Forces: Max 0.027587243 RMS 0.008491842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012299407 RMS 0.004507006 Search for a local minimum. Step number 26 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 22 21 24 23 26 25 DE= 5.04D-03 DEPred=-6.65D-04 R=-7.58D+00 Trust test=-7.58D+00 RLast= 5.62D-01 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 0 0 0 1 -1 1 0 -1 1 0 -1 -1 0 -1 0 -1 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93603. Iteration 1 RMS(Cart)= 0.08316588 RMS(Int)= 0.01502135 Iteration 2 RMS(Cart)= 0.01255930 RMS(Int)= 0.00048043 Iteration 3 RMS(Cart)= 0.00024818 RMS(Int)= 0.00042962 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00042962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04435 -0.00005 -0.00188 0.00000 -0.00188 2.04248 R2 2.04419 -0.00007 -0.00238 0.00000 -0.00238 2.04180 R3 2.50271 0.01230 0.01840 0.00000 0.01840 2.52111 R4 2.08057 -0.00159 -0.01116 0.00000 -0.01116 2.06941 R5 2.78337 -0.00165 -0.00964 0.00000 -0.00964 2.77373 R6 2.07517 -0.00128 -0.00634 0.00000 -0.00634 2.06883 R7 2.52723 -0.00408 -0.00453 0.00000 -0.00453 2.52271 R8 2.05567 -0.00324 -0.01268 0.00000 -0.01268 2.04299 R9 2.04056 0.00088 0.00099 0.00000 0.00099 2.04155 A1 1.97963 -0.00071 -0.00816 0.00000 -0.00816 1.97147 A2 2.15979 -0.00023 0.00206 0.00000 0.00206 2.16186 A3 2.14314 0.00094 0.00657 0.00000 0.00657 2.14971 A4 2.11806 -0.00061 -0.01373 0.00000 -0.01340 2.10465 A5 2.21065 -0.00389 -0.02728 0.00000 -0.02694 2.18371 A6 1.94263 0.00512 0.05172 0.00000 0.05205 1.99469 A7 1.95609 0.00531 0.03905 0.00000 0.03913 1.99522 A8 2.20356 -0.00427 -0.02079 0.00000 -0.02071 2.18284 A9 2.12181 -0.00102 -0.01699 0.00000 -0.01692 2.10489 A10 2.14091 0.00206 0.01964 0.00000 0.02101 2.16192 A11 2.11555 0.00519 0.03256 0.00000 0.03393 2.14949 A12 1.96272 -0.00134 0.00764 0.00000 0.00901 1.97172 D1 -3.09823 -0.00212 -0.06775 0.00000 -0.06785 3.11710 D2 -0.13615 0.00298 0.13023 0.00000 0.13033 -0.00582 D3 0.08383 -0.00209 -0.08861 0.00000 -0.08871 -0.00488 D4 3.04590 0.00301 0.10938 0.00000 0.10947 -3.12781 D5 2.77144 -0.00212 0.01189 0.00000 0.01195 2.78339 D6 -0.30731 -0.00257 -0.07425 0.00000 -0.07411 -0.38142 D7 -0.53455 0.00216 0.19412 0.00000 0.19398 -0.34057 D8 2.66988 0.00170 0.10798 0.00000 0.10792 2.77780 D9 -0.18119 0.00826 0.19612 0.00000 0.19616 0.01496 D10 -2.91747 -0.00939 -0.19713 0.00000 -0.19709 -3.11456 D11 3.02875 0.00758 0.10327 0.00000 0.10322 3.13197 D12 0.29247 -0.01007 -0.28999 0.00000 -0.29002 0.00245 Item Value Threshold Converged? Maximum Force 0.012299 0.000450 NO RMS Force 0.004507 0.000300 NO Maximum Displacement 0.185988 0.001800 NO RMS Displacement 0.087052 0.001200 NO Predicted change in Energy=-7.743292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571449 2.490950 -0.130631 2 1 0 1.258191 1.779744 0.306143 3 1 0 1.052921 3.178463 -0.811028 4 6 0 -0.731655 2.535902 0.151778 5 1 0 -1.375080 3.294909 -0.305520 6 6 0 -1.425961 1.635619 1.080140 7 1 0 -2.379455 2.021961 1.454469 8 6 0 -0.990316 0.428576 1.448076 9 1 0 -0.062751 -0.007725 1.104491 10 1 0 -1.539157 -0.219423 2.115916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080833 0.000000 3 H 1.080476 1.801838 0.000000 4 C 1.334112 2.134266 2.127108 0.000000 5 H 2.113270 3.099028 2.482798 1.095084 0.000000 6 C 2.487409 2.797234 3.478755 1.467796 2.162379 7 H 3.382356 3.822276 4.272140 2.162495 2.393058 8 C 3.030646 2.861023 4.103687 2.487593 3.382160 9 H 2.858516 2.361630 3.881460 2.797344 3.823314 10 H 4.104602 3.885500 5.179913 3.478752 4.270925 6 7 8 9 10 6 C 0.000000 7 H 1.094776 0.000000 8 C 1.334959 2.113912 0.000000 9 H 2.135302 3.099875 1.081104 0.000000 10 H 2.127634 2.483428 1.080342 1.802102 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514376 -0.502237 0.050916 2 1 0 1.148686 -1.492164 0.284403 3 1 0 2.589009 -0.463970 -0.054574 4 6 0 0.730031 0.569665 -0.074319 5 1 0 1.160691 1.553159 -0.289913 6 6 0 -0.730015 0.569801 0.076315 7 1 0 -1.161128 1.553248 0.289643 8 6 0 -1.514496 -0.502600 -0.052768 9 1 0 -1.146613 -1.495403 -0.271376 10 1 0 -2.590023 -0.462647 0.040959 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9187962 5.7921364 4.5796675 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6728630650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 -0.000082 -0.000027 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000352 0.001261 0.000983 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467274312423E-01 A.U. after 9 cycles NFock= 8 Conv=0.74D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001363148 0.000507297 0.000605156 2 1 -0.000260335 -0.000349470 -0.000146834 3 1 -0.000232054 -0.000157926 -0.000295548 4 6 -0.000313180 0.001122886 0.000279681 5 1 -0.000022233 -0.000486076 -0.000333452 6 6 -0.000804267 -0.001097614 -0.000194969 7 1 0.000267444 0.000109159 0.000266005 8 6 0.000061205 -0.000251338 -0.000387992 9 1 -0.000155377 0.000272341 -0.000192116 10 1 0.000095650 0.000330741 0.000400068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363148 RMS 0.000493948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816067 RMS 0.000325204 Search for a local minimum. Step number 27 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 22 21 24 23 26 25 27 ITU= 0 -1 0 0 0 0 0 0 1 -1 1 0 -1 1 0 -1 -1 0 -1 0 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00065 0.00000 0.01790 0.02124 0.02625 Eigenvalues --- 0.04628 0.04829 0.09066 0.12240 0.15886 Eigenvalues --- 0.16004 0.16014 0.16097 0.20472 0.21816 Eigenvalues --- 0.28934 0.32649 0.36691 0.37009 0.37178 Eigenvalues --- 0.37220 0.37237 0.71152 0.95395 RFO step: Lambda=-8.83775146D-04 EMin=-6.46921189D-04 Quartic linear search produced a step of 0.00123. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.10569863 RMS(Int)= 0.02024590 Iteration 2 RMS(Cart)= 0.03210906 RMS(Int)= 0.00040509 Iteration 3 RMS(Cart)= 0.00056509 RMS(Int)= 0.00000178 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04248 0.00001 0.00000 -0.00032 -0.00032 2.04216 R2 2.04180 -0.00002 0.00000 -0.00012 -0.00012 2.04169 R3 2.52111 0.00082 0.00000 -0.00055 -0.00056 2.52055 R4 2.06941 -0.00018 0.00000 -0.00049 -0.00049 2.06892 R5 2.77373 0.00057 0.00000 0.00227 0.00227 2.77601 R6 2.06883 -0.00010 0.00000 -0.00058 -0.00058 2.06825 R7 2.52271 -0.00037 0.00000 0.00014 0.00014 2.52285 R8 2.04299 -0.00018 0.00000 -0.00040 -0.00040 2.04259 R9 2.04155 0.00000 0.00000 -0.00015 -0.00015 2.04140 A1 1.97147 0.00030 0.00000 0.00080 0.00080 1.97227 A2 2.16186 -0.00023 0.00000 -0.00174 -0.00174 2.16012 A3 2.14971 -0.00006 0.00000 0.00091 0.00091 2.15062 A4 2.10465 0.00024 0.00000 0.00286 0.00285 2.10751 A5 2.18371 -0.00042 0.00000 -0.00677 -0.00677 2.17694 A6 1.99469 0.00018 0.00000 0.00398 0.00397 1.99866 A7 1.99522 0.00022 0.00000 0.00556 0.00555 2.00077 A8 2.18284 -0.00040 0.00000 -0.00855 -0.00856 2.17428 A9 2.10489 0.00018 0.00000 0.00288 0.00288 2.10777 A10 2.16192 -0.00028 0.00000 -0.00258 -0.00258 2.15934 A11 2.14949 -0.00005 0.00000 0.00091 0.00091 2.15040 A12 1.97172 0.00033 0.00000 0.00168 0.00168 1.97340 D1 3.11710 0.00046 0.00001 0.01185 0.01186 3.12896 D2 -0.00582 0.00018 -0.00001 0.00756 0.00755 0.00173 D3 -0.00488 -0.00017 0.00001 0.01384 0.01385 0.00897 D4 -3.12781 -0.00045 -0.00001 0.00955 0.00954 -3.11826 D5 2.78339 -0.00029 0.00000 -0.25013 -0.25013 2.53326 D6 -0.38142 0.00008 0.00001 -0.25585 -0.25584 -0.63727 D7 -0.34057 -0.00056 -0.00002 -0.25418 -0.25419 -0.59477 D8 2.77780 -0.00019 -0.00001 -0.25990 -0.25991 2.51789 D9 0.01496 -0.00029 -0.00002 -0.00337 -0.00339 0.01157 D10 -3.11456 -0.00062 0.00002 -0.00516 -0.00515 -3.11970 D11 3.13197 0.00010 -0.00001 -0.00941 -0.00942 3.12255 D12 0.00245 -0.00022 0.00002 -0.01120 -0.01117 -0.00873 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.277418 0.001800 NO RMS Displacement 0.135303 0.001200 NO Predicted change in Energy=-3.317725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583964 2.531508 -0.096443 2 1 0 1.294865 1.919744 0.440397 3 1 0 1.050542 3.185774 -0.818618 4 6 0 -0.731598 2.503745 0.121724 5 1 0 -1.406649 3.154392 -0.443614 6 6 0 -1.397585 1.648891 1.113512 7 1 0 -2.271475 2.101409 1.592476 8 6 0 -1.023027 0.403068 1.413423 9 1 0 -0.179526 -0.096075 0.957688 10 1 0 -1.541325 -0.213482 2.133287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080662 0.000000 3 H 1.080414 1.802122 0.000000 4 C 1.333818 2.132876 2.127306 0.000000 5 H 2.114487 3.099033 2.485840 1.094826 0.000000 6 C 2.483856 2.788500 3.476847 1.468999 2.165931 7 H 3.345291 3.752209 4.245589 2.167074 2.449972 8 C 3.064699 2.935935 4.126155 2.483196 3.341488 9 H 2.932286 2.550479 3.929232 2.786159 3.746333 10 H 4.125957 3.931985 5.194849 3.476401 4.242774 6 7 8 9 10 6 C 0.000000 7 H 1.094470 0.000000 8 C 1.335034 2.115430 0.000000 9 H 2.133741 3.099700 1.080894 0.000000 10 H 2.128153 2.486828 1.080264 1.802863 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530209 -0.487807 0.083862 2 1 0 1.192698 -1.443530 0.458710 3 1 0 2.596211 -0.454611 -0.088861 4 6 0 0.723508 0.553957 -0.123585 5 1 0 1.120723 1.504471 -0.494241 6 6 0 -0.724061 0.554305 0.126417 7 1 0 -1.124778 1.507343 0.485595 8 6 0 -1.529801 -0.488837 -0.085601 9 1 0 -1.188346 -1.445394 -0.455385 10 1 0 -2.595639 -0.457982 0.087624 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2855249 5.6654606 4.5937077 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6175166109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000050 -0.001503 -0.000186 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465211582042E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000702335 0.000518621 0.000837150 2 1 -0.000179809 -0.000352290 0.000140676 3 1 -0.000230076 -0.000331536 -0.000390111 4 6 0.000010749 0.000682918 -0.000394794 5 1 -0.000307973 -0.000340873 0.000345074 6 6 -0.000628032 -0.002192068 -0.000153195 7 1 0.000544399 0.000614969 0.000018559 8 6 -0.000013627 0.000885151 -0.000420709 9 1 0.000068955 0.000293018 -0.000129174 10 1 0.000033080 0.000222090 0.000146524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192068 RMS 0.000575749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001372499 RMS 0.000436836 Search for a local minimum. Step number 28 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 22 21 24 23 25 27 28 DE= -2.06D-04 DEPred=-3.32D-04 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 8.9191D-02 1.5330D+00 Trust test= 6.22D-01 RLast= 5.11D-01 DXMaxT set to 8.92D-02 ITU= 1 0 -1 0 0 0 0 0 0 1 -1 1 0 -1 1 0 -1 -1 0 -1 ITU= 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00000 0.00123 0.01874 0.02606 0.03129 Eigenvalues --- 0.04854 0.06753 0.09520 0.12513 0.15889 Eigenvalues --- 0.16015 0.16029 0.16069 0.20863 0.21889 Eigenvalues --- 0.30510 0.32633 0.36715 0.37014 0.37189 Eigenvalues --- 0.37225 0.37241 0.80291 1.06831 Eigenvalue 1 is 4.68D-07 Eigenvector: D5 D6 D7 D8 D1 1 0.43112 0.42018 0.39497 0.38403 0.31131 D3 D2 D4 D9 D11 1 0.29971 0.27296 0.26135 0.04590 0.03446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 RFO step: Lambda=-3.05818149D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66792 0.33208 Iteration 1 RMS(Cart)= 0.19204550 RMS(Int)= 0.57937515 Iteration 2 RMS(Cart)= 0.16192949 RMS(Int)= 0.48248445 Iteration 3 RMS(Cart)= 0.15844087 RMS(Int)= 0.38742756 Iteration 4 RMS(Cart)= 0.15815829 RMS(Int)= 0.29476239 Iteration 5 RMS(Cart)= 0.15759154 RMS(Int)= 0.20758093 Iteration 6 RMS(Cart)= 0.14466908 RMS(Int)= 0.13034193 Iteration 7 RMS(Cart)= 0.12357367 RMS(Int)= 0.05952148 Iteration 8 RMS(Cart)= 0.10110997 RMS(Int)= 0.00365173 Iteration 9 RMS(Cart)= 0.00472295 RMS(Int)= 0.00140467 Iteration 10 RMS(Cart)= 0.00000695 RMS(Int)= 0.00140465 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140465 Iteration 1 RMS(Cart)= 0.18601589 RMS(Int)= 0.50964464 Iteration 2 RMS(Cart)= 0.16138391 RMS(Int)= 0.41293982 Iteration 3 RMS(Cart)= 0.15842042 RMS(Int)= 0.31827119 Iteration 4 RMS(Cart)= 0.15809048 RMS(Int)= 0.22701145 Iteration 5 RMS(Cart)= 0.15302232 RMS(Int)= 0.14467975 Iteration 6 RMS(Cart)= 0.12967492 RMS(Int)= 0.07210822 Iteration 7 RMS(Cart)= 0.11212027 RMS(Int)= 0.00763559 Iteration 8 RMS(Cart)= 0.01194224 RMS(Int)= 0.00113601 Iteration 9 RMS(Cart)= 0.00008921 RMS(Int)= 0.00113482 Iteration 10 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113482 ITry= 2 IFail=0 DXMaxC= 3.18D+00 DCOld= 3.44D+00 DXMaxT= 8.92D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.18039306 RMS(Int)= 0.43993449 Iteration 2 RMS(Cart)= 0.16088375 RMS(Int)= 0.34344414 Iteration 3 RMS(Cart)= 0.15839104 RMS(Int)= 0.24939398 Iteration 4 RMS(Cart)= 0.15801777 RMS(Int)= 0.16089814 Iteration 5 RMS(Cart)= 0.14166805 RMS(Int)= 0.08444371 Iteration 6 RMS(Cart)= 0.11825822 RMS(Int)= 0.01536550 Iteration 7 RMS(Cart)= 0.02539411 RMS(Int)= 0.00092221 Iteration 8 RMS(Cart)= 0.00033758 RMS(Int)= 0.00089463 Iteration 9 RMS(Cart)= 0.00000006 RMS(Int)= 0.00089463 ITry= 3 IFail=0 DXMaxC= 2.88D+00 DCOld= 3.18D+00 DXMaxT= 8.92D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04216 0.00015 0.00011 -0.00568 -0.00444 2.03772 R2 2.04169 -0.00004 0.00004 -0.00829 -0.00660 2.03509 R3 2.52055 0.00019 0.00018 -0.01800 -0.01422 2.50633 R4 2.06892 -0.00019 0.00016 -0.01993 -0.01578 2.05314 R5 2.77601 -0.00026 -0.00076 0.01906 0.01450 2.79050 R6 2.06825 -0.00017 0.00019 -0.01079 -0.00844 2.05981 R7 2.52285 -0.00137 -0.00005 -0.02404 -0.01928 2.50357 R8 2.04259 -0.00003 0.00013 -0.00794 -0.00622 2.03637 R9 2.04140 -0.00004 0.00005 -0.00378 -0.00297 2.03843 A1 1.97227 0.00036 -0.00027 0.03065 0.02415 1.99642 A2 2.16012 -0.00035 0.00058 -0.02992 -0.02346 2.13665 A3 2.15062 0.00000 -0.00030 -0.00133 -0.00147 2.14915 A4 2.10751 0.00096 -0.00095 0.05119 0.03783 2.14534 A5 2.17694 -0.00081 0.00225 -0.06519 -0.05196 2.12498 A6 1.99866 -0.00015 -0.00132 0.01228 0.00652 2.00518 A7 2.00077 -0.00033 -0.00184 0.02009 0.01392 2.01469 A8 2.17428 -0.00052 0.00284 -0.06865 -0.05239 2.12189 A9 2.10777 0.00086 -0.00095 0.04995 0.03870 2.14646 A10 2.15934 -0.00032 0.00086 -0.03519 -0.02908 2.13027 A11 2.15040 -0.00001 -0.00030 0.00029 -0.00185 2.14855 A12 1.97340 0.00033 -0.00056 0.03376 0.02465 1.99806 D1 3.12896 0.00019 -0.00394 -1.23176 -0.98989 2.13907 D2 0.00173 0.00010 -0.00251 -1.07812 -0.86445 -0.86273 D3 0.00897 -0.00041 -0.00460 -1.19568 -0.96170 -0.95273 D4 -3.11826 -0.00049 -0.00317 -1.04205 -0.83626 2.32866 D5 2.53326 -0.00030 0.08306 -1.73635 -1.30509 1.22817 D6 -0.63727 0.00017 0.08496 -1.68033 -1.25879 -1.89606 D7 -0.59477 -0.00038 0.08441 -1.59157 -1.18935 -1.78412 D8 2.51789 0.00008 0.08631 -1.53555 -1.14305 1.37484 D9 0.01157 -0.00019 0.00113 -0.19061 -0.15146 -0.13989 D10 -3.11970 -0.00041 0.00171 -0.04502 -0.03459 3.12889 D11 3.12255 0.00028 0.00313 -0.13196 -0.10216 3.02039 D12 -0.00873 0.00006 0.00371 0.01362 0.01472 0.00599 Item Value Threshold Converged? Maximum Force 0.001372 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 2.884346 0.001800 NO RMS Displacement 0.834682 0.001200 NO Predicted change in Energy=-1.249870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613466 2.824130 0.047275 2 1 0 0.984388 3.446075 0.846251 3 1 0 1.296326 2.704670 -0.776860 4 6 0 -0.604363 2.299018 0.061722 5 1 0 -1.333146 2.476262 -0.724337 6 6 0 -1.122806 1.570985 1.237195 7 1 0 -1.339685 2.186064 2.110550 8 6 0 -1.287822 0.256561 1.221787 9 1 0 -1.174507 -0.323555 0.320759 10 1 0 -1.653664 -0.301233 2.069490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078315 0.000000 3 H 1.076924 1.811485 0.000000 4 C 1.326294 2.110771 2.116693 0.000000 5 H 2.122662 2.962811 2.639897 1.086476 0.000000 6 C 2.449678 2.847642 3.345723 1.476670 2.170570 7 H 2.911877 2.930425 3.943937 2.179714 2.849709 8 C 3.403937 3.934077 4.082358 2.446324 2.952376 9 H 3.630367 4.375738 4.059548 2.696304 2.992719 10 H 4.358569 4.743200 5.083267 3.448691 3.952553 6 7 8 9 10 6 C 0.000000 7 H 1.090004 0.000000 8 C 1.324832 2.124988 0.000000 9 H 2.105187 3.086880 1.077602 0.000000 10 H 2.116536 2.507372 1.078691 1.813326 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.699304 -0.016400 0.325408 2 1 0 2.028064 0.955017 0.658618 3 1 0 2.323566 -0.832176 0.648785 4 6 0 0.644511 -0.178629 -0.462088 5 1 0 0.698257 -0.677600 -1.425710 6 6 0 -0.652750 0.461265 -0.165099 7 1 0 -0.680768 1.543518 -0.291796 8 6 0 -1.696094 -0.243981 0.246288 9 1 0 -1.687794 -1.321435 0.262071 10 1 0 -2.651151 0.199148 0.480977 --------------------------------------------------------------------- Rotational constants (GHZ): 27.8958393 4.6843728 4.6038679 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.3755793522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.835624 0.547910 -0.032434 0.021827 Ang= 66.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817327087417E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016524656 0.012252751 -0.002859337 2 1 0.011725560 -0.017595730 0.011009174 3 1 -0.004865878 0.016129928 -0.009173491 4 6 -0.023644383 -0.003650948 0.008011846 5 1 0.005035689 -0.019474804 -0.013742027 6 6 -0.002205308 0.023292852 0.006137788 7 1 0.001559681 -0.000413460 0.003244610 8 6 -0.010431577 -0.004279581 -0.003556167 9 1 0.004370015 -0.004678897 0.000245295 10 1 0.001931545 -0.001582111 0.000682307 ------------------------------------------------------------------- Cartesian Forces: Max 0.023644383 RMS 0.010619905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025753899 RMS 0.008302026 Search for a local minimum. Step number 29 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 19 22 21 24 23 25 27 29 28 DE= 3.52D-02 DEPred=-1.25D-03 R=-2.82D+01 Trust test=-2.82D+01 RLast= 3.07D+00 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 0 0 0 0 0 0 1 -1 1 0 -1 1 0 -1 -1 0 ITU= -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98497. Iteration 1 RMS(Cart)= 0.17262020 RMS(Int)= 0.42998102 Iteration 2 RMS(Cart)= 0.15692197 RMS(Int)= 0.33339442 Iteration 3 RMS(Cart)= 0.15595457 RMS(Int)= 0.23911757 Iteration 4 RMS(Cart)= 0.15729818 RMS(Int)= 0.15044724 Iteration 5 RMS(Cart)= 0.13712887 RMS(Int)= 0.07439615 Iteration 6 RMS(Cart)= 0.10689099 RMS(Int)= 0.00862666 Iteration 7 RMS(Cart)= 0.01135316 RMS(Int)= 0.00007533 Iteration 8 RMS(Cart)= 0.00012491 RMS(Int)= 0.00001324 Iteration 9 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03772 0.00204 0.00437 0.00000 0.00437 2.04209 R2 2.03509 0.00215 0.00650 0.00000 0.00650 2.04159 R3 2.50633 0.02575 0.01401 0.00000 0.01401 2.52034 R4 2.05314 0.00339 0.01554 0.00000 0.01554 2.06868 R5 2.79050 0.00097 -0.01428 0.00000 -0.01428 2.77622 R6 2.05981 0.00206 0.00831 0.00000 0.00831 2.06812 R7 2.50357 0.01100 0.01899 0.00000 0.01899 2.52256 R8 2.03637 0.00277 0.00613 0.00000 0.00613 2.04250 R9 2.03843 0.00070 0.00293 0.00000 0.00293 2.04136 A1 1.99642 -0.00271 -0.02378 0.00000 -0.02378 1.97264 A2 2.13665 0.00353 0.02311 0.00000 0.02311 2.15977 A3 2.14915 -0.00066 0.00145 0.00000 0.00145 2.15060 A4 2.14534 0.00171 -0.03726 0.00000 -0.03723 2.10811 A5 2.12498 -0.00097 0.05118 0.00000 0.05121 2.17619 A6 2.00518 -0.00050 -0.00642 0.00000 -0.00639 1.99879 A7 2.01469 0.00221 -0.01371 0.00000 -0.01371 2.00098 A8 2.12189 -0.00127 0.05160 0.00000 0.05161 2.17350 A9 2.14646 -0.00095 -0.03811 0.00000 -0.03811 2.10835 A10 2.13027 0.00366 0.02864 0.00000 0.02867 2.15893 A11 2.14855 -0.00035 0.00182 0.00000 0.00185 2.15040 A12 1.99806 -0.00266 -0.02428 0.00000 -0.02426 1.97380 D1 2.13907 0.02134 0.97501 0.00000 0.97502 3.11408 D2 -0.86273 0.01928 0.85146 0.00000 0.85145 -0.01128 D3 -0.95273 0.01719 0.94724 0.00000 0.94725 -0.00548 D4 2.32866 0.01514 0.82369 0.00000 0.82368 -3.13085 D5 1.22817 0.00016 1.28547 0.00000 1.28546 2.51363 D6 -1.89606 0.00067 1.23987 0.00000 1.23986 -0.65620 D7 -1.78412 -0.00191 1.17147 0.00000 1.17148 -0.61264 D8 1.37484 -0.00141 1.12587 0.00000 1.12588 2.50072 D9 -0.13989 0.00408 0.14919 0.00000 0.14919 0.00930 D10 3.12889 -0.00229 0.03407 0.00000 0.03407 -3.12022 D11 3.02039 0.00459 0.10062 0.00000 0.10062 3.12101 D12 0.00599 -0.00178 -0.01449 0.00000 -0.01450 -0.00851 Item Value Threshold Converged? Maximum Force 0.025754 0.000450 NO RMS Force 0.008302 0.000300 NO Maximum Displacement 2.849696 0.001800 NO RMS Displacement 0.822248 0.001200 NO Predicted change in Energy=-2.829056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597503 2.541089 -0.066320 2 1 0 1.300952 1.938080 0.489824 3 1 0 1.074354 3.192096 -0.784641 4 6 0 -0.721787 2.507411 0.126313 5 1 0 -1.388639 3.158762 -0.447637 6 6 0 -1.402510 1.645403 1.101944 7 1 0 -2.275874 2.099045 1.580652 8 6 0 -1.039849 0.392948 1.387846 9 1 0 -0.198019 -0.106944 0.929965 10 1 0 -1.567945 -0.228914 2.095887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080627 0.000000 3 H 1.080362 1.802266 0.000000 4 C 1.333705 2.132546 2.127147 0.000000 5 H 2.114636 3.098838 2.486165 1.094700 0.000000 6 C 2.483374 2.787303 3.476538 1.469114 2.166022 7 H 3.341290 3.742926 4.244220 2.167268 2.454413 8 C 3.067577 2.945034 4.126110 2.482656 3.337721 9 H 2.938965 2.573473 3.929690 2.784787 3.739010 10 H 4.127617 3.937749 5.194467 3.476014 4.240049 6 7 8 9 10 6 C 0.000000 7 H 1.094403 0.000000 8 C 1.334880 2.115584 0.000000 9 H 2.133329 3.099558 1.080845 0.000000 10 H 2.127993 2.487171 1.080240 1.803038 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531586 -0.486281 0.086287 2 1 0 1.198520 -1.434923 0.482394 3 1 0 2.594954 -0.457052 -0.102332 4 6 0 0.722835 0.552559 -0.127024 5 1 0 1.116886 1.500732 -0.506578 6 6 0 -0.723616 0.552611 0.130029 7 1 0 -1.121243 1.502399 0.500855 8 6 0 -1.531018 -0.487744 -0.088308 9 1 0 -1.191913 -1.440077 -0.470792 10 1 0 -2.595931 -0.457951 0.090555 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3185204 5.6542776 4.5961801 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6146747897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 -0.000190 -0.000061 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.835255 -0.548468 0.032452 -0.021892 Ang= -66.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465109698156E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000713443 0.000548556 0.000851187 2 1 -0.000178626 -0.000623229 -0.000101463 3 1 -0.000165933 -0.000103742 -0.000186900 4 6 -0.000033237 0.000699819 -0.000279389 5 1 -0.000386901 -0.000564129 0.000073082 6 6 -0.000598470 -0.001842509 0.000028121 7 1 0.000515562 0.000616468 0.000032712 8 6 -0.000055613 0.000787070 -0.000496166 9 1 0.000154830 0.000285744 -0.000069029 10 1 0.000034946 0.000195951 0.000147845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842509 RMS 0.000532972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001243360 RMS 0.000428803 Search for a local minimum. Step number 30 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 19 22 21 24 23 25 27 28 30 ITU= 0 -1 1 0 -1 0 0 0 0 0 0 1 -1 1 0 -1 1 0 -1 -1 ITU= 0 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00694 0.01827 0.02155 0.02599 Eigenvalues --- 0.03723 0.04812 0.08022 0.12284 0.15881 Eigenvalues --- 0.16010 0.16020 0.16066 0.20466 0.21811 Eigenvalues --- 0.29522 0.32422 0.36694 0.37014 0.37180 Eigenvalues --- 0.37220 0.37240 0.74693 0.98955 RFO step: Lambda=-2.28407875D-04 EMin= 4.48265762D-04 Quartic linear search produced a step of 0.06567. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.07796981 RMS(Int)= 0.00293292 Iteration 2 RMS(Cart)= 0.00342465 RMS(Int)= 0.00015030 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00015030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04209 0.00018 0.00000 0.00142 0.00142 2.04351 R2 2.04159 -0.00001 -0.00001 -0.00080 -0.00080 2.04079 R3 2.52034 0.00028 -0.00001 -0.00082 -0.00083 2.51950 R4 2.06868 -0.00014 -0.00002 -0.00322 -0.00324 2.06545 R5 2.77622 -0.00029 0.00001 0.00395 0.00397 2.78019 R6 2.06812 -0.00014 -0.00001 -0.00162 -0.00163 2.06649 R7 2.52256 -0.00124 -0.00002 -0.00021 -0.00023 2.52233 R8 2.04250 0.00002 -0.00001 0.00170 0.00169 2.04419 R9 2.04136 -0.00003 0.00000 -0.00070 -0.00070 2.04066 A1 1.97264 0.00034 0.00002 0.01160 0.01158 1.98422 A2 2.15977 -0.00034 -0.00002 -0.00895 -0.00902 2.15075 A3 2.15060 0.00001 0.00000 -0.00234 -0.00239 2.14821 A4 2.10811 0.00098 0.00004 0.01990 0.01970 2.12780 A5 2.17619 -0.00081 -0.00005 -0.00738 -0.00766 2.16852 A6 1.99879 -0.00017 0.00001 -0.01198 -0.01220 1.98659 A7 2.00098 -0.00030 0.00001 -0.01386 -0.01397 1.98701 A8 2.17350 -0.00058 -0.00005 -0.00324 -0.00342 2.17009 A9 2.10835 0.00089 0.00004 0.01783 0.01774 2.12609 A10 2.15893 -0.00031 -0.00003 -0.00756 -0.00780 2.15113 A11 2.15040 0.00000 0.00000 -0.00331 -0.00352 2.14688 A12 1.97380 0.00031 0.00003 0.01051 0.01032 1.98412 D1 3.11408 0.00052 -0.00098 0.04515 0.04434 -3.12476 D2 -0.01128 0.00039 -0.00085 0.00259 0.00156 -0.00972 D3 -0.00548 -0.00012 -0.00095 0.02666 0.02588 0.02040 D4 -3.13085 -0.00025 -0.00083 -0.01590 -0.01689 3.13545 D5 2.51363 -0.00023 -0.00129 -0.14226 -0.14360 2.37003 D6 -0.65620 0.00020 -0.00124 -0.11226 -0.11383 -0.77003 D7 -0.61264 -0.00036 -0.00117 -0.18270 -0.18356 -0.79620 D8 2.50072 0.00007 -0.00113 -0.15271 -0.15379 2.34693 D9 0.00930 -0.00010 -0.00015 -0.03859 -0.03886 -0.02956 D10 -3.12022 -0.00038 -0.00003 0.00162 0.00146 -3.11876 D11 3.12101 0.00033 -0.00010 -0.00736 -0.00733 3.11368 D12 -0.00851 0.00005 0.00001 0.03285 0.03298 0.02448 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.192100 0.001800 NO RMS Displacement 0.078246 0.001200 NO Predicted change in Energy=-1.151703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603516 2.569523 -0.042573 2 1 0 1.305082 2.012481 0.563140 3 1 0 1.073868 3.194366 -0.787291 4 6 0 -0.718200 2.496015 0.116349 5 1 0 -1.408604 3.057107 -0.518583 6 6 0 -1.385986 1.648634 1.116588 7 1 0 -2.198636 2.150268 1.649311 8 6 0 -1.052257 0.382128 1.373817 9 1 0 -0.269761 -0.144367 0.844041 10 1 0 -1.570837 -0.227180 2.099033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081378 0.000000 3 H 1.079937 1.809413 0.000000 4 C 1.333264 2.127697 2.125033 0.000000 5 H 2.124371 3.102493 2.500742 1.092987 0.000000 6 C 2.479881 2.771378 3.473460 1.471214 2.158261 7 H 3.300046 3.670803 4.211467 2.158982 2.479167 8 C 3.087466 2.978640 4.135152 2.482205 3.296009 9 H 2.985615 2.685336 3.951421 2.775293 3.661030 10 H 4.139545 3.955497 5.199260 3.474740 4.202948 6 7 8 9 10 6 C 0.000000 7 H 1.093541 0.000000 8 C 1.334758 2.125183 0.000000 9 H 2.129575 3.103927 1.081739 0.000000 10 H 2.125569 2.499728 1.079870 1.809602 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540744 -0.477007 0.103611 2 1 0 1.214417 -1.399587 0.563757 3 1 0 2.594918 -0.457906 -0.130095 4 6 0 0.720767 0.543585 -0.148625 5 1 0 1.070735 1.460872 -0.628966 6 6 0 -0.719413 0.542386 0.151960 7 1 0 -1.076004 1.468605 0.611081 8 6 0 -1.540060 -0.479913 -0.099082 9 1 0 -1.217598 -1.396354 -0.574805 10 1 0 -2.598704 -0.449934 0.111847 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5225482 5.5821519 4.6140605 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6002657258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 -0.001611 0.000304 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465718136616E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618143 0.000147098 0.000170512 2 1 0.000267728 0.000500491 -0.000058529 3 1 0.000420812 0.000112216 0.000275518 4 6 -0.000644593 -0.003314473 -0.001861687 5 1 0.000415347 0.001556091 0.000155456 6 6 0.001911577 0.000100600 0.002102149 7 1 -0.000365276 -0.000705672 0.000431549 8 6 -0.002684456 0.001399699 -0.003061568 9 1 0.000460036 0.000283888 0.001264790 10 1 0.000836967 -0.000079939 0.000581809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003314473 RMS 0.001276533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002102694 RMS 0.000703179 Search for a local minimum. Step number 31 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 30 31 DE= 6.08D-05 DEPred=-1.15D-04 R=-5.28D-01 Trust test=-5.28D-01 RLast= 3.13D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 0 -1 0 0 0 0 0 0 1 -1 1 0 -1 1 0 -1 ITU= -1 0 -1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00053 0.01730 0.01854 0.02465 0.02660 Eigenvalues --- 0.04443 0.04638 0.09024 0.12371 0.15846 Eigenvalues --- 0.16002 0.16021 0.16071 0.19930 0.21779 Eigenvalues --- 0.29750 0.32464 0.36736 0.37010 0.37178 Eigenvalues --- 0.37221 0.37238 0.73637 0.98926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-5.79303396D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35773 0.64227 Iteration 1 RMS(Cart)= 0.03306043 RMS(Int)= 0.00062483 Iteration 2 RMS(Cart)= 0.00092852 RMS(Int)= 0.00008280 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00008280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04351 -0.00012 -0.00091 0.00022 -0.00069 2.04282 R2 2.04079 0.00006 0.00052 -0.00036 0.00016 2.04094 R3 2.51950 0.00007 0.00054 -0.00013 0.00041 2.51991 R4 2.06545 0.00045 0.00208 -0.00134 0.00074 2.06619 R5 2.78019 0.00025 -0.00255 0.00056 -0.00199 2.77821 R6 2.06649 0.00016 0.00105 -0.00107 -0.00002 2.06647 R7 2.52233 -0.00210 0.00015 -0.00333 -0.00318 2.51914 R8 2.04419 -0.00042 -0.00109 -0.00070 -0.00178 2.04241 R9 2.04066 0.00003 0.00045 -0.00013 0.00032 2.04098 A1 1.98422 -0.00059 -0.00744 0.00094 -0.00647 1.97775 A2 2.15075 0.00030 0.00579 -0.00236 0.00346 2.15420 A3 2.14821 0.00029 0.00153 0.00144 0.00299 2.15121 A4 2.12780 -0.00075 -0.01265 0.00554 -0.00728 2.12053 A5 2.16852 -0.00024 0.00492 -0.00832 -0.00357 2.16495 A6 1.98659 0.00101 0.00784 0.00324 0.01090 1.99749 A7 1.98701 0.00119 0.00897 0.00245 0.01147 1.99848 A8 2.17009 -0.00057 0.00219 -0.00800 -0.00576 2.16433 A9 2.12609 -0.00062 -0.01139 0.00555 -0.00580 2.12029 A10 2.15113 0.00024 0.00501 -0.00193 0.00288 2.15402 A11 2.14688 0.00038 0.00226 0.00206 0.00413 2.15101 A12 1.98412 -0.00054 -0.00663 0.00086 -0.00596 1.97816 D1 -3.12476 -0.00089 -0.02848 -0.00374 -0.03223 3.12620 D2 -0.00972 0.00029 -0.00101 0.01894 0.01793 0.00822 D3 0.02040 -0.00035 -0.01662 -0.01091 -0.02754 -0.00713 D4 3.13545 0.00083 0.01085 0.01177 0.02262 -3.12512 D5 2.37003 -0.00039 0.09223 -0.16911 -0.07693 2.29311 D6 -0.77003 -0.00066 0.07311 -0.16544 -0.09228 -0.86231 D7 -0.79620 0.00069 0.11789 -0.14802 -0.03018 -0.82637 D8 2.34693 0.00042 0.09877 -0.14435 -0.04553 2.30140 D9 -0.02956 0.00122 0.02496 0.01103 0.03604 0.00648 D10 -3.11876 -0.00065 -0.00094 -0.01348 -0.01437 -3.13314 D11 3.11368 0.00094 0.00471 0.01498 0.01964 3.13332 D12 0.02448 -0.00094 -0.02118 -0.00953 -0.03076 -0.00629 Item Value Threshold Converged? Maximum Force 0.002103 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.082024 0.001800 NO RMS Displacement 0.033266 0.001200 NO Predicted change in Energy=-1.348091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603736 2.579623 -0.038326 2 1 0 1.311017 2.055886 0.589400 3 1 0 1.074108 3.202358 -0.784917 4 6 0 -0.718498 2.475589 0.099664 5 1 0 -1.405526 3.031226 -0.544338 6 6 0 -1.376799 1.649212 1.121976 7 1 0 -2.164556 2.161616 1.681162 8 6 0 -1.071678 0.373428 1.359384 9 1 0 -0.304865 -0.165308 0.820977 10 1 0 -1.568754 -0.224655 2.108849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081012 0.000000 3 H 1.080022 1.805345 0.000000 4 C 1.333479 2.129536 2.126997 0.000000 5 H 2.120643 3.101009 2.497149 1.093379 0.000000 6 C 2.476790 2.770086 3.472096 1.470164 2.165038 7 H 3.285546 3.644549 4.201624 2.165825 2.507029 8 C 3.102886 3.016749 4.147924 2.476027 3.286259 9 H 3.016389 2.756520 3.977642 2.768704 3.646007 10 H 4.146571 3.975258 5.206056 3.471466 4.203189 6 7 8 9 10 6 C 0.000000 7 H 1.093530 0.000000 8 C 1.333074 2.120269 0.000000 9 H 2.128879 3.100476 1.080797 0.000000 10 H 2.126533 2.496435 1.080040 1.805423 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547543 -0.470004 0.110047 2 1 0 1.238217 -1.379838 0.605129 3 1 0 2.600332 -0.450737 -0.130183 4 6 0 0.715332 0.533832 -0.169068 5 1 0 1.065318 1.446685 -0.658646 6 6 0 -0.715737 0.534350 0.167718 7 1 0 -1.064646 1.444367 0.663641 8 6 0 -1.547502 -0.469591 -0.110412 9 1 0 -1.238128 -1.379037 -0.605707 10 1 0 -2.598912 -0.452966 0.136056 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7697668 5.5299515 4.6213760 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5902556971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000403 -0.000968 -0.000031 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464693137518E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000402593 -0.000135789 0.000011433 2 1 0.000045872 -0.000136259 -0.000060709 3 1 0.000036287 -0.000003813 -0.000018595 4 6 0.000760081 0.001026720 -0.000024303 5 1 -0.000250123 -0.000146512 -0.000232682 6 6 -0.000345600 -0.000599956 0.000237032 7 1 -0.000062785 0.000268065 -0.000076354 8 6 0.000242835 0.000028451 0.000388835 9 1 0.000090934 -0.000157947 -0.000104026 10 1 -0.000114908 -0.000142960 -0.000120631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026720 RMS 0.000310791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650463 RMS 0.000192818 Search for a local minimum. Step number 32 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 30 31 32 DE= -1.02D-04 DEPred=-1.35D-04 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.4090D-02 4.5900D-01 Trust test= 7.60D-01 RLast= 1.53D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 1 0 -1 0 0 0 0 0 0 1 -1 1 0 -1 1 0 ITU= -1 -1 0 -1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00088 0.01733 0.02009 0.02458 0.02666 Eigenvalues --- 0.04377 0.04652 0.09058 0.12573 0.15790 Eigenvalues --- 0.15995 0.16024 0.16072 0.19353 0.21762 Eigenvalues --- 0.29942 0.32539 0.36743 0.37009 0.37182 Eigenvalues --- 0.37221 0.37236 0.73670 0.98878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 RFO step: Lambda=-3.76022183D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59322 0.15253 0.25426 Iteration 1 RMS(Cart)= 0.04196271 RMS(Int)= 0.00071846 Iteration 2 RMS(Cart)= 0.00105642 RMS(Int)= 0.00002146 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00002146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04282 0.00006 -0.00008 0.00020 0.00012 2.04294 R2 2.04094 0.00003 0.00014 0.00003 0.00017 2.04111 R3 2.51991 -0.00033 0.00005 -0.00004 0.00000 2.51991 R4 2.06619 0.00022 0.00052 0.00029 0.00081 2.06700 R5 2.77821 0.00065 -0.00020 0.00149 0.00129 2.77950 R6 2.06647 0.00013 0.00042 0.00016 0.00058 2.06705 R7 2.51914 0.00034 0.00135 -0.00072 0.00064 2.51978 R8 2.04241 0.00020 0.00029 0.00015 0.00044 2.04285 R9 2.04098 0.00005 0.00005 0.00009 0.00014 2.04112 A1 1.97775 -0.00002 -0.00031 0.00004 -0.00027 1.97748 A2 2.15420 -0.00001 0.00089 -0.00029 0.00060 2.15481 A3 2.15121 0.00003 -0.00061 0.00028 -0.00033 2.15088 A4 2.12053 0.00018 -0.00205 0.00118 -0.00083 2.11970 A5 2.16495 -0.00006 0.00340 -0.00095 0.00249 2.16744 A6 1.99749 -0.00011 -0.00133 -0.00023 -0.00152 1.99597 A7 1.99848 -0.00031 -0.00111 -0.00116 -0.00227 1.99622 A8 2.16433 0.00010 0.00321 -0.00015 0.00307 2.16740 A9 2.12029 0.00021 -0.00215 0.00135 -0.00078 2.11951 A10 2.15402 0.00002 0.00081 -0.00012 0.00074 2.15476 A11 2.15101 0.00006 -0.00079 0.00052 -0.00022 2.15079 A12 1.97816 -0.00009 -0.00020 -0.00040 -0.00054 1.97761 D1 3.12620 0.00026 0.00183 0.00363 0.00545 3.13166 D2 0.00822 -0.00001 -0.00769 0.00356 -0.00412 0.00410 D3 -0.00713 0.00012 0.00462 -0.00030 0.00431 -0.00283 D4 -3.12512 -0.00015 -0.00491 -0.00037 -0.00526 -3.13038 D5 2.29311 0.00020 0.06780 0.01277 0.08057 2.37367 D6 -0.86231 0.00020 0.06648 0.01573 0.08223 -0.78008 D7 -0.82637 -0.00005 0.05895 0.01268 0.07160 -0.75477 D8 2.30140 -0.00005 0.05762 0.01564 0.07326 2.37466 D9 0.00648 -0.00004 -0.00478 0.00294 -0.00183 0.00465 D10 -3.13314 0.00017 0.00548 -0.00210 0.00338 -3.12975 D11 3.13332 -0.00005 -0.00613 0.00607 -0.00006 3.13326 D12 -0.00629 0.00017 0.00413 0.00103 0.00515 -0.00114 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.096560 0.001800 NO RMS Displacement 0.041876 0.001200 NO Predicted change in Energy=-1.616789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601080 2.564442 -0.046631 2 1 0 1.304653 2.004788 0.553788 3 1 0 1.075582 3.196159 -0.783122 4 6 0 -0.721129 2.490085 0.109592 5 1 0 -1.403095 3.078620 -0.510864 6 6 0 -1.388573 1.647909 1.113906 7 1 0 -2.207343 2.141822 1.645077 8 6 0 -1.057527 0.381753 1.369324 9 1 0 -0.260038 -0.140290 0.859313 10 1 0 -1.565426 -0.226312 2.103449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081078 0.000000 3 H 1.080111 1.805317 0.000000 4 C 1.333480 2.129933 2.126887 0.000000 5 H 2.120520 3.101370 2.496353 1.093808 0.000000 6 C 2.479031 2.773907 3.473882 1.470846 2.164953 7 H 3.305710 3.680191 4.217271 2.165140 2.484449 8 C 3.085455 2.979805 4.135706 2.478942 3.305695 9 H 2.979569 2.672633 3.951376 2.773727 3.680400 10 H 4.135807 3.951786 5.198127 3.473776 4.217056 6 7 8 9 10 6 C 0.000000 7 H 1.093836 0.000000 8 C 1.333410 2.120368 0.000000 9 H 2.129804 3.101203 1.081031 0.000000 10 H 2.126776 2.496042 1.080113 1.805356 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539351 -0.477442 0.102517 2 1 0 1.215261 -1.403573 0.556363 3 1 0 2.596339 -0.457059 -0.118842 4 6 0 0.719408 0.542763 -0.152522 5 1 0 1.084730 1.469234 -0.604859 6 6 0 -0.719484 0.542741 0.152405 7 1 0 -1.084922 1.468802 0.605552 8 6 0 -1.539284 -0.477514 -0.102524 9 1 0 -1.214977 -1.403793 -0.555801 10 1 0 -2.596375 -0.456907 0.118335 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5340323 5.5888469 4.6152187 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6060917795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000114 0.001244 0.000002 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464525815646E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137555 -0.000070133 0.000014323 2 1 0.000020140 -0.000010434 0.000000788 3 1 0.000031176 0.000027646 0.000035943 4 6 -0.000002090 -0.000051427 -0.000042345 5 1 -0.000016715 -0.000012508 0.000006672 6 6 0.000076132 0.000124479 0.000103533 7 1 -0.000016529 0.000019801 -0.000066713 8 6 0.000023677 0.000066402 -0.000007593 9 1 0.000015966 -0.000047920 -0.000025595 10 1 0.000005798 -0.000045907 -0.000019013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137555 RMS 0.000051760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125079 RMS 0.000051151 Search for a local minimum. Step number 33 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 30 31 32 33 DE= -1.67D-05 DEPred=-1.62D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.4142D-01 4.6390D-01 Trust test= 1.03D+00 RLast= 1.55D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 0 -1 1 0 -1 0 0 0 0 0 0 1 -1 1 0 -1 1 ITU= 0 -1 -1 0 -1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00085 0.01785 0.02002 0.02463 0.02698 Eigenvalues --- 0.04449 0.04730 0.09135 0.12479 0.15717 Eigenvalues --- 0.15989 0.16025 0.16070 0.18781 0.21760 Eigenvalues --- 0.30552 0.32793 0.36707 0.37010 0.37181 Eigenvalues --- 0.37225 0.37236 0.73741 0.98716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 RFO step: Lambda=-1.93947181D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96513 0.00664 0.00577 0.02246 Iteration 1 RMS(Cart)= 0.00191205 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04294 0.00002 -0.00002 0.00006 0.00004 2.04298 R2 2.04111 0.00001 0.00001 0.00003 0.00003 2.04115 R3 2.51991 -0.00009 0.00001 -0.00005 -0.00004 2.51987 R4 2.06700 0.00000 0.00002 0.00005 0.00007 2.06707 R5 2.77950 -0.00013 -0.00008 -0.00029 -0.00037 2.77913 R6 2.06705 -0.00001 0.00002 -0.00001 0.00001 2.06706 R7 2.51978 0.00003 0.00007 0.00004 0.00011 2.51989 R8 2.04285 0.00005 0.00000 0.00011 0.00011 2.04296 R9 2.04112 0.00001 0.00000 0.00003 0.00003 2.04115 A1 1.97748 -0.00003 -0.00007 -0.00022 -0.00029 1.97720 A2 2.15481 -0.00001 0.00008 -0.00002 0.00006 2.15487 A3 2.15088 0.00003 -0.00002 0.00024 0.00022 2.15109 A4 2.11970 0.00008 -0.00021 0.00039 0.00018 2.11988 A5 2.16744 -0.00012 0.00019 -0.00054 -0.00035 2.16708 A6 1.99597 0.00004 0.00002 0.00015 0.00017 1.99614 A7 1.99622 0.00000 0.00007 -0.00005 0.00002 1.99624 A8 2.16740 -0.00011 0.00013 -0.00050 -0.00037 2.16703 A9 2.11951 0.00010 -0.00021 0.00054 0.00033 2.11984 A10 2.15476 0.00000 0.00007 0.00002 0.00009 2.15485 A11 2.15079 0.00004 -0.00003 0.00029 0.00026 2.15105 A12 1.97761 -0.00004 -0.00004 -0.00031 -0.00035 1.97726 D1 3.13166 0.00000 -0.00028 0.00082 0.00055 3.13220 D2 0.00410 0.00001 -0.00040 0.00102 0.00063 0.00473 D3 -0.00283 0.00003 0.00005 0.00132 0.00137 -0.00146 D4 -3.13038 0.00005 -0.00008 0.00152 0.00145 -3.12893 D5 2.37367 0.00002 0.00259 0.00124 0.00383 2.37750 D6 -0.78008 -0.00002 0.00229 0.00038 0.00267 -0.77740 D7 -0.75477 0.00003 0.00248 0.00142 0.00390 -0.75087 D8 2.37466 -0.00001 0.00218 0.00056 0.00275 2.37741 D9 0.00465 0.00000 -0.00008 0.00020 0.00012 0.00477 D10 -3.12975 0.00004 0.00025 0.00057 0.00083 -3.12893 D11 3.13326 -0.00004 -0.00039 -0.00072 -0.00111 3.13215 D12 -0.00114 0.00000 -0.00005 -0.00035 -0.00041 -0.00155 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005287 0.001800 NO RMS Displacement 0.001912 0.001200 NO Predicted change in Energy=-2.921372D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600698 2.563360 -0.046969 2 1 0 1.303935 2.001991 0.552280 3 1 0 1.075871 3.195977 -0.782283 4 6 0 -0.721500 2.490483 0.109844 5 1 0 -1.403235 3.080313 -0.509702 6 6 0 -1.388914 1.648290 1.113876 7 1 0 -2.209258 2.141354 1.643412 8 6 0 -1.056626 0.382493 1.369773 9 1 0 -0.258130 -0.138843 0.860491 10 1 0 -1.564656 -0.226443 2.103112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081100 0.000000 3 H 1.080129 1.805180 0.000000 4 C 1.333457 2.129967 2.127005 0.000000 5 H 2.120639 3.101509 2.496726 1.093846 0.000000 6 C 2.478603 2.773433 3.473603 1.470650 2.164925 7 H 3.306256 3.681375 4.217617 2.164982 2.483389 8 C 3.083839 2.977133 4.134559 2.478579 3.306176 9 H 2.977074 2.667997 3.949593 2.773362 3.681258 10 H 4.134563 3.949660 5.197196 3.473574 4.217522 6 7 8 9 10 6 C 0.000000 7 H 1.093839 0.000000 8 C 1.333470 2.120620 0.000000 9 H 2.129958 3.101478 1.081090 0.000000 10 H 2.126992 2.496657 1.080131 1.805213 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538543 -0.477838 0.102145 2 1 0 1.213539 -1.404610 0.554078 3 1 0 2.595960 -0.457564 -0.117257 4 6 0 0.719415 0.543195 -0.152080 5 1 0 1.085444 1.470157 -0.602927 6 6 0 -0.719434 0.543199 0.152099 7 1 0 -1.085566 1.470152 0.602865 8 6 0 -1.538522 -0.477875 -0.102154 9 1 0 -1.213445 -1.404626 -0.554053 10 1 0 -2.595943 -0.457599 0.117237 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5174362 5.5939996 4.6166795 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6098767243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000063 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522812250E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042766 0.000008003 0.000008155 2 1 0.000009469 -0.000006127 0.000006881 3 1 0.000008195 -0.000007838 0.000003728 4 6 0.000030991 0.000042590 -0.000095326 5 1 0.000010936 -0.000008399 0.000023276 6 6 -0.000029678 -0.000060016 0.000095171 7 1 0.000015522 -0.000001690 -0.000022934 8 6 -0.000026786 0.000054413 -0.000008628 9 1 0.000011525 -0.000012075 -0.000005306 10 1 0.000012591 -0.000008860 -0.000005017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095326 RMS 0.000033417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060181 RMS 0.000018712 Search for a local minimum. Step number 34 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 30 31 32 33 34 DE= -3.00D-07 DEPred=-2.92D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.23D-03 DXMaxT set to 1.41D-01 ITU= 0 1 1 -1 0 -1 1 0 -1 0 0 0 0 0 0 1 -1 1 0 -1 ITU= 1 0 -1 -1 0 -1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00087 0.01824 0.02095 0.02484 0.02631 Eigenvalues --- 0.04496 0.04734 0.09227 0.12050 0.14144 Eigenvalues --- 0.15972 0.16026 0.16073 0.16798 0.21764 Eigenvalues --- 0.32600 0.35072 0.36350 0.37018 0.37182 Eigenvalues --- 0.37212 0.37227 0.74030 0.98018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.44586778D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11937 -0.07930 -0.01817 -0.00812 -0.01378 Iteration 1 RMS(Cart)= 0.00027744 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04298 0.00001 0.00001 0.00003 0.00005 2.04303 R2 2.04115 0.00000 0.00000 -0.00002 -0.00002 2.04113 R3 2.51987 -0.00003 -0.00001 -0.00004 -0.00005 2.51982 R4 2.06707 -0.00002 0.00001 -0.00012 -0.00011 2.06696 R5 2.77913 0.00006 0.00002 0.00024 0.00026 2.77939 R6 2.06706 -0.00002 0.00000 -0.00009 -0.00009 2.06697 R7 2.51989 -0.00004 -0.00003 -0.00004 -0.00007 2.51982 R8 2.04296 0.00002 0.00002 0.00004 0.00006 2.04302 R9 2.04115 0.00000 0.00001 -0.00002 -0.00001 2.04114 A1 1.97720 -0.00001 -0.00003 0.00000 -0.00003 1.97717 A2 2.15487 -0.00001 -0.00002 -0.00006 -0.00008 2.15479 A3 2.15109 0.00001 0.00005 0.00006 0.00011 2.15120 A4 2.11988 0.00002 0.00010 0.00013 0.00023 2.12011 A5 2.16708 -0.00003 -0.00013 -0.00014 -0.00027 2.16682 A6 1.99614 0.00001 0.00003 0.00001 0.00004 1.99618 A7 1.99624 0.00000 -0.00003 -0.00004 -0.00008 1.99616 A8 2.16703 -0.00003 -0.00009 -0.00010 -0.00020 2.16684 A9 2.11984 0.00003 0.00013 0.00014 0.00027 2.12011 A10 2.15485 0.00000 0.00000 -0.00004 -0.00005 2.15480 A11 2.15105 0.00002 0.00006 0.00008 0.00014 2.15119 A12 1.97726 -0.00001 -0.00005 -0.00004 -0.00010 1.97717 D1 3.13220 0.00000 0.00019 -0.00034 -0.00015 3.13205 D2 0.00473 0.00000 0.00032 -0.00016 0.00017 0.00490 D3 -0.00146 -0.00001 0.00009 -0.00032 -0.00023 -0.00169 D4 -3.12893 0.00000 0.00022 -0.00013 0.00009 -3.12884 D5 2.37750 0.00000 0.00002 -0.00004 -0.00002 2.37749 D6 -0.77740 0.00000 0.00003 -0.00027 -0.00025 -0.77765 D7 -0.75087 0.00001 0.00015 0.00013 0.00028 -0.75059 D8 2.37741 0.00000 0.00015 -0.00010 0.00005 2.37746 D9 0.00477 0.00000 0.00020 -0.00012 0.00007 0.00484 D10 -3.12893 0.00000 -0.00006 0.00008 0.00002 -3.12890 D11 3.13215 0.00000 0.00019 -0.00038 -0.00018 3.13197 D12 -0.00155 0.00000 -0.00006 -0.00017 -0.00023 -0.00177 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000717 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-3.226902D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4707 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.285 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.465 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2487 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4602 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1648 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3706 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3759 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1618 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4578 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4637 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2461 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2888 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.462 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2709 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0837 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2747 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.2207 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.5419 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.0217 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.2157 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.2733 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -179.2742 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.4589 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.0886 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600698 2.563360 -0.046969 2 1 0 1.303935 2.001991 0.552280 3 1 0 1.075871 3.195977 -0.782283 4 6 0 -0.721500 2.490483 0.109844 5 1 0 -1.403235 3.080313 -0.509702 6 6 0 -1.388914 1.648290 1.113876 7 1 0 -2.209258 2.141354 1.643412 8 6 0 -1.056626 0.382493 1.369773 9 1 0 -0.258130 -0.138843 0.860491 10 1 0 -1.564656 -0.226443 2.103112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081100 0.000000 3 H 1.080129 1.805180 0.000000 4 C 1.333457 2.129967 2.127005 0.000000 5 H 2.120639 3.101509 2.496726 1.093846 0.000000 6 C 2.478603 2.773433 3.473603 1.470650 2.164925 7 H 3.306256 3.681375 4.217617 2.164982 2.483389 8 C 3.083839 2.977133 4.134559 2.478579 3.306176 9 H 2.977074 2.667997 3.949593 2.773362 3.681258 10 H 4.134563 3.949660 5.197196 3.473574 4.217522 6 7 8 9 10 6 C 0.000000 7 H 1.093839 0.000000 8 C 1.333470 2.120620 0.000000 9 H 2.129958 3.101478 1.081090 0.000000 10 H 2.126992 2.496657 1.080131 1.805213 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538543 -0.477838 0.102145 2 1 0 1.213539 -1.404610 0.554078 3 1 0 2.595960 -0.457564 -0.117257 4 6 0 0.719415 0.543195 -0.152080 5 1 0 1.085444 1.470157 -0.602927 6 6 0 -0.719434 0.543199 0.152099 7 1 0 -1.085566 1.470152 0.602865 8 6 0 -1.538522 -0.477875 -0.102154 9 1 0 -1.213445 -1.404626 -0.554053 10 1 0 -2.595943 -0.457599 0.117237 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5174362 5.5939996 4.6166795 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94202 -0.80283 -0.68309 -0.61424 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43501 -0.41334 Alpha occ. eigenvalues -- -0.35898 Alpha virt. eigenvalues -- 0.01941 0.06361 0.16001 0.19573 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21752 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331097 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846227 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112736 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112745 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858771 0.000000 0.000000 0.000000 8 C 0.000000 4.331093 0.000000 0.000000 9 H 0.000000 0.000000 0.846227 0.000000 10 H 0.000000 0.000000 0.000000 0.851167 Mulliken charges: 1 1 C -0.331097 2 H 0.153773 3 H 0.148835 4 C -0.112736 5 H 0.141228 6 C -0.112745 7 H 0.141229 8 C -0.331093 9 H 0.153773 10 H 0.148833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028489 4 C 0.028492 6 C 0.028484 8 C -0.028487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1431 Z= 0.0000 Tot= 0.1431 N-N= 7.060987672427D+01 E-N=-1.143402615639D+02 KE=-1.311227462495D+01 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RPM6|ZDO|C4H6|YF2715|15-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.6006980392,2.5633601814,-0.0469690313|H,1.303935276 9,2.00199086,0.5522798504|H,1.0758707689,3.1959767861,-0.7822828853|C, -0.721499701,2.4904830705,0.1098435688|H,-1.4032347991,3.0803132263,-0 .5097024039|C,-1.3889142796,1.6482901413,1.1138756172|H,-2.2092580297, 2.1413537932,1.6434119168|C,-1.0566263251,0.3824929027,1.3697732643|H, -0.2581295761,-0.1388428413,0.8604908986|H,-1.5646564543,-0.2264428204 ,2.1031116343||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD=3. 582e-009|RMSF=3.342e-005|Dipole=-0.0456288,0.0328834,-0.0027427|PG=C01 [X(C4H6)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 16:14:23 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6006980392,2.5633601814,-0.0469690313 H,0,1.3039352769,2.00199086,0.5522798504 H,0,1.0758707689,3.1959767861,-0.7822828853 C,0,-0.721499701,2.4904830705,0.1098435688 H,0,-1.4032347991,3.0803132263,-0.5097024039 C,0,-1.3889142796,1.6482901413,1.1138756172 H,0,-2.2092580297,2.1413537932,1.6434119168 C,0,-1.0566263251,0.3824929027,1.3697732643 H,0,-0.2581295761,-0.1388428413,0.8604908986 H,0,-1.5646564543,-0.2264428204,2.1031116343 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4707 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3335 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.285 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.465 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2487 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4602 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1648 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3706 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3759 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1618 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4578 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4637 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2461 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2888 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.462 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.2709 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0837 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.2747 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 136.2207 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -44.5419 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -43.0217 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 136.2157 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.2733 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -179.2742 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 179.4589 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -0.0886 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600698 2.563360 -0.046969 2 1 0 1.303935 2.001991 0.552280 3 1 0 1.075871 3.195977 -0.782283 4 6 0 -0.721500 2.490483 0.109844 5 1 0 -1.403235 3.080313 -0.509702 6 6 0 -1.388914 1.648290 1.113876 7 1 0 -2.209258 2.141354 1.643412 8 6 0 -1.056626 0.382493 1.369773 9 1 0 -0.258130 -0.138843 0.860491 10 1 0 -1.564656 -0.226443 2.103112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081100 0.000000 3 H 1.080129 1.805180 0.000000 4 C 1.333457 2.129967 2.127005 0.000000 5 H 2.120639 3.101509 2.496726 1.093846 0.000000 6 C 2.478603 2.773433 3.473603 1.470650 2.164925 7 H 3.306256 3.681375 4.217617 2.164982 2.483389 8 C 3.083839 2.977133 4.134559 2.478579 3.306176 9 H 2.977074 2.667997 3.949593 2.773362 3.681258 10 H 4.134563 3.949660 5.197196 3.473574 4.217522 6 7 8 9 10 6 C 0.000000 7 H 1.093839 0.000000 8 C 1.333470 2.120620 0.000000 9 H 2.129958 3.101478 1.081090 0.000000 10 H 2.126992 2.496657 1.080131 1.805213 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538543 -0.477838 0.102145 2 1 0 1.213539 -1.404610 0.554078 3 1 0 2.595960 -0.457564 -0.117257 4 6 0 0.719415 0.543195 -0.152080 5 1 0 1.085444 1.470157 -0.602927 6 6 0 -0.719434 0.543199 0.152099 7 1 0 -1.085566 1.470152 0.602865 8 6 0 -1.538522 -0.477875 -0.102154 9 1 0 -1.213445 -1.404626 -0.554053 10 1 0 -2.595943 -0.457599 0.117237 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5174362 5.5939996 4.6166795 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6098767243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbut.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522812250E-01 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.16D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.94D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94202 -0.80283 -0.68309 -0.61424 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43501 -0.41334 Alpha occ. eigenvalues -- -0.35898 Alpha virt. eigenvalues -- 0.01941 0.06361 0.16001 0.19573 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21752 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331097 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846227 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112736 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112745 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858771 0.000000 0.000000 0.000000 8 C 0.000000 4.331093 0.000000 0.000000 9 H 0.000000 0.000000 0.846227 0.000000 10 H 0.000000 0.000000 0.000000 0.851167 Mulliken charges: 1 1 C -0.331097 2 H 0.153773 3 H 0.148835 4 C -0.112736 5 H 0.141228 6 C -0.112745 7 H 0.141229 8 C -0.331093 9 H 0.153773 10 H 0.148833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028489 4 C 0.028492 6 C 0.028484 8 C -0.028487 APT charges: 1 1 C -0.427403 2 H 0.168143 3 H 0.195533 4 C -0.085397 5 H 0.149119 6 C -0.085415 7 H 0.149126 8 C -0.427394 9 H 0.168141 10 H 0.195530 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063727 4 C 0.063722 6 C 0.063711 8 C -0.063723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1431 Z= 0.0000 Tot= 0.1431 N-N= 7.060987672427D+01 E-N=-1.143402615643D+02 KE=-1.311227462474D+01 Exact polarizability: 50.226 0.000 36.607 3.199 0.000 11.219 Approx polarizability: 30.380 0.000 29.171 1.592 0.000 7.183 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.4850 -1.1824 -0.0764 0.4991 0.7053 5.8246 Low frequencies --- 77.9531 281.9302 431.4002 Diagonal vibrational polarizability: 1.8271633 2.9988836 5.6198278 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.9529 281.9302 431.4002 Red. masses -- 1.6800 2.2355 1.3833 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.2004 0.7310 7.4168 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.08 0.20 0.05 -0.02 -0.04 0.02 0.04 2 1 0.17 0.18 0.39 0.38 -0.11 -0.22 -0.27 -0.07 -0.29 3 1 0.04 0.05 -0.07 0.22 0.35 0.07 0.04 0.02 0.49 4 6 -0.02 -0.06 -0.11 0.02 -0.08 0.08 0.05 0.07 -0.07 5 1 -0.15 -0.17 -0.44 -0.03 0.04 0.24 0.12 0.16 0.20 6 6 0.02 -0.06 0.11 -0.02 -0.08 -0.08 0.05 -0.07 -0.07 7 1 0.15 -0.17 0.44 0.03 0.04 -0.24 0.12 -0.16 0.20 8 6 -0.07 0.06 -0.08 -0.20 0.05 0.02 -0.04 -0.02 0.04 9 1 -0.17 0.18 -0.39 -0.38 -0.11 0.22 -0.27 0.07 -0.29 10 1 -0.04 0.05 0.07 -0.22 0.35 -0.07 0.04 -0.02 0.49 4 5 6 A A A Frequencies -- 601.6491 675.2024 915.4665 Red. masses -- 1.7110 1.3262 1.5074 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8365 0.5686 5.0022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.02 0.02 -0.02 -0.01 0.12 0.01 -0.03 2 1 -0.27 0.24 0.28 0.15 0.12 0.36 -0.36 0.16 0.02 3 1 -0.11 -0.38 -0.29 -0.08 -0.17 -0.52 0.14 -0.52 0.16 4 6 0.09 0.14 0.02 0.03 0.02 0.11 0.08 0.01 -0.02 5 1 -0.02 0.12 -0.07 0.08 -0.01 0.08 -0.02 0.06 0.03 6 6 0.09 -0.14 0.02 -0.03 0.02 -0.11 -0.08 0.01 0.02 7 1 -0.02 -0.12 -0.07 -0.08 -0.01 -0.08 0.02 0.06 -0.03 8 6 -0.05 -0.03 -0.02 -0.02 -0.02 0.01 -0.12 0.01 0.03 9 1 -0.27 -0.24 0.28 -0.15 0.12 -0.36 0.36 0.16 -0.02 10 1 -0.11 0.38 -0.29 0.08 -0.17 0.52 -0.14 -0.52 -0.16 7 8 9 A A A Frequencies -- 935.4276 973.0800 1038.7306 Red. masses -- 1.1659 1.3853 1.5462 Frc consts -- 0.6011 0.7728 0.9829 IR Inten -- 29.0335 4.7958 38.8238 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 0.02 0.02 -0.10 -0.03 0.04 2 1 -0.15 -0.05 -0.22 0.00 0.10 0.20 0.34 -0.20 -0.09 3 1 0.06 -0.03 0.23 -0.03 -0.02 -0.08 -0.12 0.42 -0.20 4 6 0.01 0.02 0.07 -0.05 -0.05 -0.11 0.07 0.08 0.00 5 1 -0.20 -0.19 -0.54 0.05 0.26 0.60 0.19 -0.08 -0.20 6 6 0.01 -0.02 0.07 0.05 -0.05 0.11 0.07 -0.08 0.00 7 1 -0.20 0.19 -0.54 -0.05 0.26 -0.60 0.19 0.08 -0.20 8 6 0.01 0.00 -0.03 0.01 0.02 -0.02 -0.10 0.03 0.04 9 1 -0.15 0.05 -0.22 0.00 0.10 -0.20 0.34 0.20 -0.09 10 1 0.06 0.03 0.23 0.03 -0.02 0.08 -0.12 -0.42 -0.20 10 11 12 A A A Frequencies -- 1045.1187 1046.8215 1136.9694 Red. masses -- 1.3424 1.3382 1.6115 Frc consts -- 0.8639 0.8640 1.2274 IR Inten -- 18.0678 134.7196 0.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.11 -0.03 -0.05 -0.10 0.02 -0.05 0.02 2 1 -0.09 -0.19 -0.46 0.13 0.18 0.46 0.27 -0.12 0.00 3 1 -0.09 -0.18 -0.43 0.08 0.21 0.42 0.04 0.04 0.01 4 6 0.00 -0.01 -0.03 0.01 0.02 0.03 0.11 0.06 -0.09 5 1 -0.02 0.00 -0.02 0.02 0.02 0.04 0.61 -0.11 0.00 6 6 0.00 -0.01 0.03 0.01 -0.02 0.03 -0.11 0.06 0.09 7 1 0.02 0.00 0.02 0.02 -0.02 0.04 -0.61 -0.11 0.00 8 6 -0.02 0.04 -0.11 -0.03 0.05 -0.10 -0.02 -0.05 -0.02 9 1 0.09 -0.19 0.46 0.13 -0.17 0.46 -0.27 -0.12 0.00 10 1 0.09 -0.18 0.43 0.07 -0.21 0.41 -0.04 0.04 -0.01 13 14 15 A A A Frequencies -- 1259.4822 1286.0938 1328.6445 Red. masses -- 1.1424 1.3847 1.0875 Frc consts -- 1.0677 1.3494 1.1311 IR Inten -- 0.3137 0.2042 10.9176 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 -0.02 0.03 -0.01 2 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 0.46 -0.15 -0.04 3 1 0.00 0.05 -0.02 0.01 -0.08 0.04 0.03 -0.46 0.18 4 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 -0.03 0.03 0.00 5 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 0.14 -0.04 -0.02 6 6 -0.04 0.01 0.03 -0.09 0.05 0.03 -0.03 -0.03 0.00 7 1 0.60 0.28 -0.03 0.50 0.29 -0.01 0.14 0.04 -0.02 8 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 -0.02 -0.03 -0.01 9 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 0.46 0.15 -0.04 10 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.04 0.03 0.46 0.18 16 17 18 A A A Frequencies -- 1350.5874 1778.2822 1789.4540 Red. masses -- 1.2737 8.4047 9.0972 Frc consts -- 1.3689 15.6594 17.1632 IR Inten -- 24.4792 2.3300 0.9337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.24 0.30 -0.07 0.24 -0.29 0.07 2 1 0.42 -0.12 -0.04 0.11 0.16 -0.10 -0.11 -0.18 0.08 3 1 0.02 -0.49 0.20 -0.20 -0.03 0.08 0.19 -0.01 -0.02 4 6 -0.08 0.00 0.02 0.27 -0.33 0.07 -0.38 0.29 -0.05 5 1 0.09 -0.06 0.00 -0.23 -0.06 0.10 -0.01 0.20 -0.09 6 6 0.08 0.00 -0.02 0.27 0.33 0.07 0.37 0.28 0.05 7 1 -0.09 -0.06 0.00 -0.23 0.06 0.10 0.01 0.20 0.09 8 6 0.03 0.06 0.02 -0.24 -0.30 -0.07 -0.24 -0.28 -0.07 9 1 -0.42 -0.12 0.04 0.11 -0.16 -0.10 0.10 -0.18 -0.08 10 1 -0.02 -0.49 -0.20 -0.20 0.03 0.08 -0.19 -0.01 0.02 19 20 21 A A A Frequencies -- 2721.5506 2723.6043 2746.4344 Red. masses -- 1.0802 1.0832 1.0830 Frc consts -- 4.7138 4.7341 4.8130 IR Inten -- 34.0373 0.0316 74.1043 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 -0.04 -0.03 0.02 0.03 0.02 -0.01 2 1 -0.11 -0.38 0.18 0.11 0.38 -0.18 -0.05 -0.21 0.10 3 1 -0.39 0.02 0.07 0.42 -0.02 -0.08 -0.30 0.01 0.05 4 6 -0.01 -0.02 0.01 0.00 0.02 -0.01 0.02 0.04 -0.02 5 1 0.13 0.33 -0.16 -0.12 -0.29 0.14 -0.19 -0.50 0.24 6 6 -0.01 0.02 0.01 0.00 0.02 0.01 0.02 -0.04 -0.02 7 1 0.13 -0.33 -0.16 0.12 -0.30 -0.14 -0.19 0.50 0.24 8 6 0.04 -0.03 -0.02 0.04 -0.03 -0.02 0.03 -0.02 -0.01 9 1 -0.11 0.38 0.18 -0.11 0.39 0.18 -0.05 0.21 0.10 10 1 -0.38 -0.02 0.07 -0.42 -0.02 0.08 -0.30 -0.01 0.05 22 23 24 A A A Frequencies -- 2752.4872 2784.5749 2790.6152 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.2394 140.7946 74.8809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.03 -0.04 0.01 -0.03 0.04 -0.01 2 1 0.05 0.20 -0.09 0.15 0.43 -0.21 -0.15 -0.43 0.21 3 1 0.25 -0.01 -0.05 -0.49 -0.01 0.10 0.49 0.01 -0.10 4 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.20 0.52 -0.25 0.01 0.04 -0.02 0.00 -0.02 0.01 6 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.20 0.53 0.26 0.01 -0.04 -0.02 0.00 -0.02 -0.01 8 6 0.03 -0.02 -0.01 0.03 0.04 0.01 0.03 0.04 0.01 9 1 -0.05 0.20 0.09 0.15 -0.43 -0.21 0.15 -0.43 -0.21 10 1 -0.25 -0.01 0.05 -0.49 0.01 0.10 -0.49 0.01 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.87343 322.62090 390.91758 X 0.99998 0.00000 -0.00661 Y 0.00000 1.00000 -0.00001 Z 0.00661 0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03267 0.26847 0.22157 Rotational constants (GHZ): 21.51744 5.59400 4.61668 Zero-point vibrational energy 206185.7 (Joules/Mol) 49.27957 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.16 405.63 620.69 865.64 971.46 (Kelvin) 1317.15 1345.87 1400.04 1494.50 1503.69 1506.14 1635.84 1812.11 1850.40 1911.62 1943.19 2558.55 2574.62 3915.70 3918.65 3951.50 3960.21 4006.38 4015.07 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097767 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.167 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249520D-23 -23.602895 -54.347675 Total V=0 0.330549D+13 12.519236 28.826606 Vib (Bot) 0.433956D-35 -35.362555 -81.425291 Vib (Bot) 1 0.264273D+01 0.422052 0.971811 Vib (Bot) 2 0.681252D+00 -0.166692 -0.383823 Vib (Bot) 3 0.403450D+00 -0.394211 -0.907703 Vib (Bot) 4 0.247763D+00 -0.605963 -1.395282 Vib (V=0) 0.574879D+01 0.759577 1.748990 Vib (V=0) 1 0.318961D+01 0.503737 1.159898 Vib (V=0) 2 0.134505D+01 0.128737 0.296429 Vib (V=0) 3 0.114247D+01 0.057846 0.133195 Vib (V=0) 4 0.105802D+01 0.024494 0.056399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368169D+05 4.566047 10.513713 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042766 0.000008002 0.000008154 2 1 0.000009469 -0.000006127 0.000006881 3 1 0.000008195 -0.000007838 0.000003728 4 6 0.000030991 0.000042590 -0.000095325 5 1 0.000010936 -0.000008399 0.000023276 6 6 -0.000029678 -0.000060016 0.000095171 7 1 0.000015522 -0.000001690 -0.000022934 8 6 -0.000026786 0.000054413 -0.000008628 9 1 0.000011525 -0.000012075 -0.000005306 10 1 0.000012591 -0.000008860 -0.000005016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095325 RMS 0.000033417 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060181 RMS 0.000018712 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10481 Eigenvalues --- 0.10541 0.10954 0.11247 0.13352 0.14010 Eigenvalues --- 0.26894 0.26927 0.27507 0.27644 0.28096 Eigenvalues --- 0.28164 0.42707 0.77706 0.78869 Angle between quadratic step and forces= 53.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036101 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04298 0.00001 0.00000 0.00007 0.00007 2.04305 R2 2.04115 0.00000 0.00000 -0.00002 -0.00002 2.04113 R3 2.51987 -0.00003 0.00000 -0.00005 -0.00005 2.51982 R4 2.06707 -0.00002 0.00000 -0.00015 -0.00015 2.06692 R5 2.77913 0.00006 0.00000 0.00025 0.00025 2.77938 R6 2.06706 -0.00002 0.00000 -0.00013 -0.00013 2.06692 R7 2.51989 -0.00004 0.00000 -0.00008 -0.00008 2.51982 R8 2.04296 0.00002 0.00000 0.00009 0.00009 2.04305 R9 2.04115 0.00000 0.00000 -0.00002 -0.00002 2.04113 A1 1.97720 -0.00001 0.00000 -0.00012 -0.00012 1.97708 A2 2.15487 -0.00001 0.00000 -0.00004 -0.00004 2.15483 A3 2.15109 0.00001 0.00000 0.00016 0.00016 2.15126 A4 2.11988 0.00002 0.00000 0.00025 0.00025 2.12013 A5 2.16708 -0.00003 0.00000 -0.00029 -0.00029 2.16680 A6 1.99614 0.00001 0.00000 0.00003 0.00003 1.99617 A7 1.99624 0.00000 0.00000 -0.00006 -0.00006 1.99617 A8 2.16703 -0.00003 0.00000 -0.00024 -0.00024 2.16680 A9 2.11984 0.00003 0.00000 0.00029 0.00029 2.12013 A10 2.15485 0.00000 0.00000 -0.00002 -0.00002 2.15483 A11 2.15105 0.00002 0.00000 0.00021 0.00021 2.15126 A12 1.97726 -0.00001 0.00000 -0.00019 -0.00019 1.97708 D1 3.13220 0.00000 0.00000 -0.00017 -0.00017 3.13203 D2 0.00473 0.00000 0.00000 0.00011 0.00011 0.00484 D3 -0.00146 -0.00001 0.00000 -0.00028 -0.00028 -0.00174 D4 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D5 2.37750 0.00000 0.00000 -0.00040 -0.00040 2.37710 D6 -0.77740 0.00000 0.00000 -0.00057 -0.00057 -0.77798 D7 -0.75087 0.00001 0.00000 -0.00014 -0.00014 -0.75101 D8 2.37741 0.00000 0.00000 -0.00031 -0.00031 2.37710 D9 0.00477 0.00000 0.00000 0.00007 0.00007 0.00484 D10 -3.12893 0.00000 0.00000 -0.00001 -0.00001 -3.12893 D11 3.13215 0.00000 0.00000 -0.00012 -0.00012 3.13203 D12 -0.00155 0.00000 0.00000 -0.00019 -0.00019 -0.00174 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000835 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-3.705524D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4707 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.285 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.465 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2487 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4602 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1648 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3706 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3759 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1618 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4578 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4637 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2461 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2888 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.462 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2709 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0837 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2747 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.2207 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.5419 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.0217 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.2157 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.2733 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -179.2742 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.4589 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.0886 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RPM6|ZDO|C4H6|YF2715|15-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.6006980392,2.5633601814,-0.0469690313|H,1.3039 352769,2.00199086,0.5522798504|H,1.0758707689,3.1959767861,-0.78228288 53|C,-0.721499701,2.4904830705,0.1098435688|H,-1.4032347991,3.08031322 63,-0.5097024039|C,-1.3889142796,1.6482901413,1.1138756172|H,-2.209258 0297,2.1413537932,1.6434119168|C,-1.0566263251,0.3824929027,1.36977326 43|H,-0.2581295761,-0.1388428413,0.8604908986|H,-1.5646564543,-0.22644 28204,2.1031116343||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RM SD=3.046e-010|RMSF=3.342e-005|ZeroPoint=0.078532|Thermal=0.0834487|Dip ole=-0.0456288,0.0328834,-0.0027427|DipoleDeriv=-0.4279449,-0.0908787, 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IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 16:14:26 2017.